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  • 1. Andersson, E.
    et al.
    Linusson, P.
    Fritzsche, S.
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Formation of Kr3+ via core-valence doubly ionized intermediate states2012In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 3, p. 032502-Article in journal (Refereed)
    Abstract [en]

    The time-of-flight photoelectron-photoion coincidence technique has been used to study single-photon 3d(9)4p(5) core-valence double ionization of Kr and subsequent Auger decay to triply charged states associated with the 4s(2)4p(3) and 4s(1)4p(4) configurations. The photon energy used was h nu = 150 eV. Multiconfiguration Dirac-Fock calculations were performed both for the doubly ionized intermediate states and the triply ionized final states. The intermediate states of Kr2+ are observed between 120 and 125 eV, whereas the final states of Kr3+ are observed between 74- and 120-eV ionization energy. Assignments of all structures are made based on the present numerical results. The calculated Auger rates give a detailed explanation of the relative line strengths observed.

  • 2.
    Andersson, Egil
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Fritzsche, Stephan
    Linusson, Per
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Multielectron coincidence study of the double Auger decay of 3d-ionized krypton2010In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 82, no 4, p. 043418-Article in journal (Refereed)
    Abstract [en]

    Multielectron coincidence data for triple ionization of krypton have been recorded above the 3d ionization threshold at two photon energies (140 and 150 eV). Three principal transition pathways have been observed, two involving double Auger transitions from Kr+, and one involving single Auger transitions from Kr2+ created by direct single-photon double ionization. The decay of the 3d(9) D-2(5/2,3/2) states in Kr+ has been analyzed in some detail and is found to be strongly dominated by cascade processes where two electrons with well-defined energies are emitted. The decay paths leading to the 4s(2)4p(3) S-4, D-2, and P-2 states of Kr3+ are analyzed and energies of seven intermediate states in Kr2+ are given. A preliminary investigation of the decay paths from Kr+ 3d (9)4p(5)nl shake-up states has also been carried out.

  • 3.
    Andersson, Egil
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Niskanen, Johannes
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Linusson, Per
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Carravetta, V.
    Ågren, Hans
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Core-valence double photoionization of the CS2 molecule2010In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 9, p. 094305-Article in journal (Refereed)
    Abstract [en]

    Double photoionization spectra of the CS2 molecule have been recorded using the TOF-PEPECO technique in combination with synchrotron radiation at the photon energies h nu=220, 230, 240, 243, and 362.7 eV. The spectra were recorded in the S 2p and C 1s inner-shell ionization regions and reflect dicationic states formed out of one inner-shell vacancy and one vacancy in the valence region. MCSCF calculations were performed to model the energies of the dicationic states. The spectra associated with a S 2p vacancy are well structured and have been interpreted in some detail by comparison to conventional S 2p and valence photoelectron spectra. The lowest inner-shell-valence dicationic state is observed at the vertical double ionization energy 188.45 eV and is associated with a (2p(3/2))(-1)(2 pi(g))(-1) double vacancy. The spectrum connected to the C 1s vacancy shows a distinct line at 310.8 eV, accompanied by additional broad features at higher double ionization energies. This line is associated with a (C 1s)(-1)(2 pi(g))(-1) double vacancy.

  • 4.
    Baltzer, P
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Karlsson, L
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Wannberg, B
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Öhrwall, G
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Holland, DMP
    MacDonald, MA
    Hayes, MA
    von, Niessen W
    An experimental and theoretical study of the valence shell photoelectron spectrum of the benzene molecule1997In: CHEMICAL PHYSICS, ISSN 0301-0104, Vol. 224, no 1, p. 95-119Article in journal (Other scientific)
    Abstract [en]

    The photoelectron spectrum of benzene has been studied using HeI and synchrotron radiation for the ionisation. The study involves all main bands associated with the single-hole valence states, as well as satellite structure observed in both the outer and

  • 5.
    Burmeister, Florian
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Andersson, L M
    Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Richter, T
    Zimmerman, P
    Godehusen, K
    Karlsson, Hans
    Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Sorensen, S L
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Feifel, Raimund
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Wiesner, Karoline
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Goscinski, Osvaldo
    Department of Quantum Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V.
    A study of the inner-valence ionization region in HCl and DCl2004In: Journal of Physics B: At. Mol. Opt. Phys., Vol. 37, p. 1173-Article in journal (Refereed)
  • 6.
    Burmeister, Florian
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Physics V.
    Andersson, L. M.
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Physics V.
    Richter, T.
    Zimmermann, P.
    Godehusen, K.
    Martins, M.
    Karlsson, H. O.
    Sorensen, S. L
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Physics V.
    Feifel, Reimund
    Wiesner, Karoline
    Goscinsky, O.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Physics V.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Physics V.
    Yencha, A.
    PES/TPES comparative study of the inner-valence ionization region in HCl and DCl2004In: Journal of Physics B, Vol. 37, p. 1173-Article in journal (Refereed)
  • 7. Edvardsson, D
    et al.
    Danielsson, A
    Karlsson, L
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Eland, J H D
    An experimental and theoretical investigation of the valence double photoionisation of the iodine molecule2006In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 324, no 2-3, p. 674-678Article in journal (Refereed)
    Abstract [en]

    The double photoionisation spectrum of molecular iodine has been measured at three wavelengths by the TOF-PEPECO technique and is interpreted using relativistic molecular structure COSCI calculations of potential curves for a large number of electronic states connected to the three lowest groups of dissociation limits. The lowest double ionisation energy is 24.85 ± 0.02 eV (adiabatic) or 24.95 ± 0.02 eV (vertical). It is associated with the electronic state of . The double ionisation process is mainly direct, and positions and widths of the bands are well reproduced by the calculations.

  • 8.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Andersson, M.
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Sorensen, S. L.
    Piancastelli, Maria-Novella
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    A quantitative analysis of the N 1s ­> p* photoabsorption profile in N2: new spectroscopic constants for the core-excited state2004In: Chemical Physics Letters, Vol. 383, no 3-4, p. 222-229Article in journal (Refereed)
  • 9.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Baev, A.
    Gelmukhanov, F.
    Ågren, H.
    Andersson, M.
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Piancastelli, Maria-Novella
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Miron, C.
    Sorensen, S. L.
    Naves de Brito, A.
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Role of stray light in the formation of high-resolution resonant photoelectron spectra: An experimental an theoretical study2004In: Journal of Electron Spectroscopy Relat. Phenom., Vol. 134, no 1, p. 49-Article in journal (Refereed)
  • 10.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Baev, A.
    Gelmukhanov, Faris
    Ågren, Hans
    Piancastelli, Maria-Novella
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Andersson, M.
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Miron, C.
    Sorensen, S. L.
    Naves de Brito, A.
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Generalization of the duration time concept for interpreting high resolution resonant photoemission spectra2004In: Physical Review A, Vol. 69, p. 022707-Article in journal (Refereed)
  • 11.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Gel´mukhanov, F
    Baev, A
    Ågren, H
    Piancastelli, Maria Novella
    Bässler, M
    Miron, C
    Sorensen, Stacey L
    Naves de Brito, Arnaldo
    Björneholm, Olle
    Karlsson, Leif
    Svensson, Svante
    Interference Quenching of v2002In: Physical Review Letters, Vol. 89, no 10, p. 103002-1Article in journal (Refereed)
  • 12.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V.
    Karlsson, Leif
    Department of Physics and Materials Science, Physics V.
    Piancastelli, Maria Novella
    Department of Physics and Materials Science, Physics V.
    Fink, R F
    Bässler, M
    Björneholm, Olle
    Department of Physics and Materials Science, Physics V.
    Wiesner, Karoline
    Miron, C
    Wang, H
    Giertz, Annica
    Sorensen, Stacey L
    Naves de Brito, Arnaldo
    Svensson, Svante
    Department of Physics and Materials Science, Physics V.
    "Hidden" vibrations in CO: Reinvestigation of resonant Auger decay for the C 1s ->pi* excitation2002In: Physical Review A, Vol. 65, no 5, p. 052701-Article in journal (Refereed)
  • 13.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Kimberg, V.
    Baev, A.
    Gel´mukhanov, Faris
    Ågren, Hans
    Miron, C.
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Piancastelli, Maria Novella
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Sorensen, Stacey
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Profile of Resonant Photoelectron Spectra versus the Spectral Function Width and Photon Frequency Detuning2004In: Physical Review, Vol. 70, no 3, p. 032708-Article in journal (Refereed)
  • 14.
    Feifel, Raimund
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Tchaplyguine, Maxim
    Öhrwall, Gunnar
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Lundwall, Marcus
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Marinho, Ricardo
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Gisselbrecht, M.
    Sorensen, S. L.
    Naves de Brito, A.
    Karlsson, Leif
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Mårtensson, Nils
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    Björneholm, Olle
    Department of Physics. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics V. Physics II.
    From localised to delocalised electronic states in free Ar, Kr and Xe clusters2004In: The European Physical Journal D, Vol. 30, no 3, p. 343-351Article in journal (Refereed)
  • 15.
    Hedin, Lage
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Tashiro, M.
    Linusson, P.
    Eland, J. H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Ehara, M.
    Ueda, K.
    Zhaunerchyk, Vitali
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Pernestål, Kjell
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    N1s and O1s double ionization of the NO and N2O molecules2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 4, p. 044309-Article in journal (Refereed)
    Abstract [en]

    Single-site N1s and O1s double core ionisation of the NO and N2O molecules has been studied using a magnetic bottle many-electron coincidence time-of-flight spectrometer at photon energies of 1100 eV and 1300 eV. The double core hole energies obtained for NO are 904.8 eV (N1s(-2)) and 1179.4 eV (O1s(-2)). The corresponding energies obtained for N2O are 896.9 eV (terminal N1s(-2)), 906.5 eV (central N1s(-2)), and 1174.1 eV (O1s(-2)). The ratio between the double and single ionisation energies are in all cases close or equal to 2.20. Large chemical shifts are observed in some cases which suggest that reorganisation of the electrons upon the double ionization is significant. Delta-self-consistent field and complete active space self-consistent field (CASSCF) calculations were performed for both molecules and they are in good agreement with these results. Auger spectra of N2O, associated with the decay of the terminal and central N1s(-2) as well as with the O1s(-2) dicationic states, were extracted showing the two electrons emitted as a result of filling the double core holes. The spectra, which are interpreted using CASSCF and complete active space configuration interaction calculations, show atomic-like character. The cross section ratio between double and single core hole creation was estimated as 1.6 x 10(-3) for nitrogen at 1100 eV and as 1.3 x 10(-3) for oxygen at 1300 eV. (C) 2014 AIP Publishing LLC.

  • 16.
    Hedin, Lage
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Tashiro, M.
    Linusson, P.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Ehara, M.
    Ueda, K.
    Zhaunerchyk, Vitali
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Single site double core level ionisation of OCS2014In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 439, p. 111-116Article in journal (Refereed)
    Abstract [en]

    Single site O1s, C1s and S2p double ionisation of the OCS molecule has been investigated using a magnetic bottle multi-electron coincidence time-of-flight spectrometer. Photon energies of 1300, 750 and 520 eV, respectively, were used for the ionisation, and spectra were obtained from which the double core ionisation energies could be determined. The energies measured for 1s double ionisation are 1172 eV (O1s(-2)) and 659 eV (C1s(-2)). For the S2p double ionisation three dicationic states are expected, P-3, D-1 and S-1. The ionisation energies obtained for these states are 373 eV (P-3), 380 eV (D-1) and 388 eV (S-1). The ratio between the double and single core ionisation energies are in all cases equal or close to 2.20. Auger spectra of OCS, associated with the O1s(-2), C1s(-2) and S2p(-2) dicationic states, were also recorded incorporating both electrons emitted as a result of the filling of the two core vacancies. As for other small molecules, the spectra show an atomic-like character with Auger bands located in the range 480-560 eV for oxygen, 235-295 eV for carbon and 100-160 eV for sulphur. The interpretation of the spectra is supported by CASSCF and CASCI calculations. The cross section ratio between double and single core hole creation was estimated as 3.7 x 10(-4) for oxygen at 1300 eV, 3.7 x 10(-4) for carbon at 750 eV and as 2.2 x 10(-3) for sulphur at 520 eV. 

  • 17.
    Hernandez, Francisco
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Hernandez-Armas, J
    Catalan, A
    Fernandez-Aldecoa, J C
    Karlsson, L
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Gross alpha, gross beta activities and gamma emitting radionuclides composition of airborne particulate samples in an oceanic island2005In: Atmospheric Environment, Vol. 39, no 22, p. 4057-4066Article in journal (Refereed)
  • 18. Hjelte, I.
    et al.
    Fanis, A. De
    Carravetta, V.
    Saito, N.
    Kitajima, M.
    Tanaka, H.
    Yoshida, H.
    Hyraya, A.
    Koyano, I.
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Svensson, Svante
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Ueda, K.
    Piancasteeli, Maria Novella
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Angular distribution of different vibrational components of the X- and B-states reached after resonant Auger decay of core-excited H2O: Experiment and Theory2005In: J. Chem. Phys., Vol. 122, p. 084306-Article in journal (Refereed)
  • 19. Holland, D M P
    et al.
    Karlsson, L
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II. Fysik II.
    Siegbahn, K
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II. Fysik I.
    A reinvestigation of the vibrational structure and the orbital assignments in the photoelectron bands of cyclopropane2002In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 125, no 1, p. 57-68Article in journal (Refereed)
  • 20. Holland, D M P
    et al.
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    A study of the valence shell photoionisation dynamics of CH3CN and CF3CN2006In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 150, no 1, p. 47-55Article in journal (Refereed)
  • 21. Holland, D M P
    et al.
    Potts, A W
    Karlsson, L
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics and Materials Science, Physics II. Fysik II.
    Trofimov, A B
    Schirmer, J
    The influence of shape resonance phenomena on the valence shell photoionization dynamics of silicon tetrafluoride2002In: Journal of Physics B-Atomic Molecular and Optical Physics, Vol. 35, no 7, p. 1741-1757Article in journal (Refereed)
  • 22. Holland, D. M. P.
    et al.
    Potts, A. W.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Stener, M.
    Decleva, P.
    A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine2011In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 390, no 1, p. 25-35Article in journal (Refereed)
    Abstract [en]

    The complete valence shell photoelectron spectra of pyrimidine and pyrazine have been recorded with synchrotron radiation and the observed structure has been interpreted with the aid of vertical ionisation energies and relative spectral intensities calculated using time-dependent density functional theory. The theoretical predictions for the single-hole ionic states due to outer valence shell ionisation agree satisfactorily with the experimental results. Ionisation from the inner valence orbitals is strongly influenced by many-body effects and the intensity associated with a particular orbital is spread amongst numerous satellites. Photoelectron angular distributions and partial cross sections have been determined both experimentally and theoretically, and demonstrate that shape resonances affect the valence shell photoionisation dynamics. In addition to shape resonances occurring a few eV above the ionisation threshold, the calculations indicate that many of the orbitals are influenced by shape resonant processes at much higher energies. Some of these higher energy resonances have been confirmed through a comparison between the relevant theoretical and experimental photoelectron asymmetry parameters. The spectral behaviour of asymmetry parameters associated with pi-orbitals has been shown to differ from that of asymmetry parameters associated with sigma-orbitals. These differences provide a means of distinguishing between the two types of orbitals even in heavily congested regions of the photoelectron spectrum suffering from band overlap.

  • 23. Holland, D M P
    et al.
    Potts, A W
    Trofimov, A B
    Breidbach, J
    Schirmer, J
    Feifel, Raimund
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Richter, T
    Godehusen, K
    Martins, M
    Tutay, A
    Yalcinkaya, M
    Al-Hada, M
    Eriksson, S
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    An experimental and theoretical study of the valence shell photoelectron spectrum of tetrafluoromethane2005In: Chemical Physics, Vol. 308, no 1-2, p. 43-57Article in journal (Refereed)
  • 24. Holland, D M P
    et al.
    Powis, I
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Trofimov, A G
    Schirmer, J
    von Niessen, W
    A study of the photoionisation dynamics of the cyanogen halides2004In: Chemical Physics, Vol. 297, no 1-3, p. 55-Article in journal (Refereed)
  • 25. Holland, D. M. P.
    et al.
    Powis, I.
    Trofimov, A. B.
    Bodzuk, I. L.
    Soshnikov, D. Yu.
    Potts, A. W.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    A study of the valence shell electronic structure and photoionisation dynamics of ortho-dichlorobenzene, ortho-bromochlorobenzene and trichlorobenzene2015In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 448, p. 61-75Article in journal (Refereed)
    Abstract [en]

    The valence shell electronic structure and photoionisation dynamics of ortho-dichlorobenzene, ortho-bromochlorobenzene and trichlorobenzene have been investigated both experimentally and theoretically. Angle resolved photoelectron spectra of ortho-dichlorobenzene have been recorded using synchrotron radiation in the photon energy range from close to threshold to 100 eV. The photoelectron anisotropy parameters derived from these spectra have been compared to predicted values obtained with the continuum multiple scattering approach. The comparison demonstrates that ionisation from some of the orbitals is influenced by the Cooper minimum associated with the chlorine atom. High resolution photoelectron spectra of the outer valence orbitals of ortho-dichlorobenzene and ortho-bromochlorobenzene have been recorded with HeI radiation and the observed structure has been interpreted using calculated ionisation energies and spectral intensities. Electron correlation affects ionisation of the inner valence orbitals and leads to satellite formation. Simulations of the (X) over tilde B-2(1), (A) over tilde (2)A(2) and (B) over tilde B-2(2) state photoelectron bands in ortho-dichlorobenzene have enabled most of the vibrational progressions appearing in the experimental spectrum to be assigned. Photoelectron spectra of trichlorobenzene have also been measured and the anisotropy parameters associated with some of the outer valence orbitals exhibit a photon energy dependence which resembles that predicted for atomic chlorine. This behaviour is consistent with the theoretically predicted character of these orbitals.

  • 26.
    Holland, D. M. P.
    et al.
    Daresbury Lab, Warrington WA4 4AD, Cheshire, England..
    Powis, I.
    Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England..
    Trofimov, A. B.
    Irkutsk State Univ, Lab Quantum Chem, Karl Marx Str 1, Irkutsk 664003, Russia.;SB RAS, Favorskys Inst Chem, Favorsky Str 1, Irkutsk 664033, Russia..
    Menzies, R. C.
    Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England..
    Potts, A. W.
    Kings Coll London, Dept Phys, London WC2R 2LS, England..
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Badsyuk, I. L.
    Irkutsk State Univ, Lab Quantum Chem, Karl Marx Str 1, Irkutsk 664003, Russia..
    Moskovskaya, T. E.
    Irkutsk State Univ, Lab Quantum Chem, Karl Marx Str 1, Irkutsk 664003, Russia..
    Gromov, E. V.
    Heidelberg Univ, Theoret Chem, Phys Chem Inst, Neuenheimer Feld 229, D-69120 Heidelberg, Germany..
    Schirmer, J.
    Heidelberg Univ, Theoret Chem, Phys Chem Inst, Neuenheimer Feld 229, D-69120 Heidelberg, Germany..
    An experimental and theoretical study of the valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 16, article id 164307Article in journal (Refereed)
    Abstract [en]

    The valence shell photoelectron spectra of 2-chloropyridine and 3-chloropyridine have been studied both experimentally and theoretically. Synchrotron radiation has been employed to record angle resolved photoelectron spectra in the photon energy range 20-100 eV, and these have enabled anisotropy parameters and branching ratios to be derived. The experimental results have been compared with theoretical predictions obtained using the continuum multiple scattering X alpha approach. This comparison shows that the anisotropy parameter associated with the nominally chlorine lone-pair orbital lying in the molecular plane is strongly affected by the atomic Cooper minimum. In contrast, the photoionization dynamics of the second lone-pair orbital, orientated perpendicular to the molecular plane, seem relatively unaffected by this atomic phenomenon. The outer valence ionization has been studied theoretically using the third-order algebraic-diagrammatic construction (ADC(3)) approximation scheme for the one-particle Green's function, the outer valence Green's function method, and the equation-of-motion (EOM) coupled cluster (CC) theory at the level of the EOM-IP-CCSD and EOM-EE-CC3 models. The convergence of the results to the complete basis set limit has been investigated. The ADC(3) method has been employed to compute the complete valence shell ionization spectra of 2-chloropyridine and 3-chloropyridine. The relaxation mechanism for ionization of the nitrogen sigma-type lone-pair orbital (sigma(N) (LP)) has been found to be different to that for the corresponding chlorine lone-pair (sigma(Cl) (LP)). For the sigma(N) (LP) orbital, pi-pi* excitations play the main role in the screening of the lone-pair hole. In contrast, excitations localized at the chlorine site involving the chlorine pi(Cl) (LP) lone-pair and the Cl 4p Rydberg orbital are the most important for the sigma(Cl) (LP) orbital. The calculated photoelectron spectra have allowed assignments to be proposed for most of the structure observed in the experimental spectra. The theoretical work also highlights the formation of satellite states, due to the breakdown of the single particle model of ionization, in the inner valence region.

  • 27. Holland, D. M. P.
    et al.
    Powis, I.
    Öhrwall, Gunnar
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    von Niessen, W.
    A study of the photoionisation dynamics of chloromethane and iodomethane2006In: Chemical Physics, Vol. 326, p. 535-550Article in journal (Refereed)
    Abstract [en]

    Angle resolved valence shell photoelectron spectra of chloromethane and iodomethane have been recorded using synchrotron radiation in the photon energy range 14–120 eV. These have allowed photoelectron angular distributions and branching ratios to be determined not only for the main bands associated with the single-hole states but also for the satellite structure due to many-electron effects. The continuum multiple scattering approach has been used to calculate photoelectron asymmetry parameters and branching ratios for the valence orbitals of CH3Cl and CH3I, and also for the I 4d subshell. A comparison between the experimental data and the theoretical predictions has enabled the influence of Cooper minima, shape resonances and intershell coupling to be assessed. The asymmetry parameters and branching ratio for the spin–orbit split components of the CH3I+ X~2E state have been measured and exhibit a spectral behaviour almost identical to that of the corresponding data for the Xe 5p3/2 and 5p1/2 levels. The many-body Green’s function approach has been employed to evaluate the ionisation energies and spectral intensities of all valence states and the results have facilitated an interpretation of the satellite structure. The I 4d shake-up, shake-off and Auger spectra of iodomethane have been recorded and many of the Auger peaks have been assigned using previously determined ionisation energies of doubly charged valence states.

  • 28.
    Karlsson, Leif
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
    Keane, Michael P
    Berger, Rolf
    Chemistry, Department of Chemistry. Oorganisk kemi.
    An XPS-study of isostructural multinary thallium copper chalcogenides1990In: Journal of the Less-Common Metals, Vol. 166, p. 353-365Article in journal (Refereed)
  • 29. Linusson, P.
    et al.
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Squibb, Richard J.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Mucke, Melanie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Zagorodskikh, Sergey
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Complete double valence photoionization study of the electron spectra of krypton2013In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 88, no 2, article id 022510Article in journal (Refereed)
    Abstract [en]

    Double photoionization spectra of Kr have been recorded using monochromatized synchrotron radiation of 88 eV photon energy and a versatile multielectron coincidence time-of-flight spectroscopy technique. The formation of the Kr2+ states of the lowest-energy configuration 4s(2)4p(4) is partly direct, producing electron pairs with a continuous distribution, and partly indirect via superexcited singly ionized states. The superexcited Kr+ states show strong and hitherto unexplained selectivity in branching to final Kr2+ states. Kr2+ states based on excited configurations are formed mainly by direct double photoionization.

  • 30. Niskanen, J.
    et al.
    Andersson, E.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Linusson, P.
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Vahtras, O.
    Symmetry breaking in core-valence double photoionization of SO22012In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 2, p. 023408-Article in journal (Refereed)
    Abstract [en]

    Core-valence double photoionization electron spectra of the SO2 molecule involving the S 2p and O 1s inner shells have been measured using a time-of-flight multiparticle coincidence technique. The experimental spectra are compared with quantum-chemical calculations based on density functional theory by which several core-valence dicationic states are identified. Assignments conform with a picture where the formation of a O 1s-valence dicationic state is associated with a physical, "pseudo-Jahn-Teller," symmetry breaking and core-hole localization. It is shown that while density functional theory gives very good transition energies in the symmetry-broken case, it gives a poor representation in the symmetry-restricted case, and an incomplete account of the Hartree-Fock localization energy.

  • 31. Potts, A. W.
    et al.
    Holland, D. M. P.
    Powis, I.
    Karlsson, L.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Trofimov, A. B.
    Bodzuk, I. L.
    A study of the valence shell electronic structure and photoionisation dynamics of meta-dichlorobenzene and meta-bromochlorobenzene2013In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 415, p. 84-97Article in journal (Refereed)
    Abstract [en]

    A combined experimental and theoretical investigation has been performed to study the valence shell electronic structure and photoionisation dynamics of meta-dichlorobenzene and meta-bromochlorobenzene. Angle resolved photoelectron spectra of meta-dichlorobenzene have been recorded using synchrotron radiation in the photon energy range from close to threshold to 100 eV. These have enabled photoelectron anisotropy parameters and branching ratios to be derived. The continuum multiple scattering approach has been employed to calculate photoionisation partial cross-sections and photoelectron angular distributions of the outer valence orbitals of meta-dichlorobenzene. A comparison between the corresponding experimental and theoretical results has demonstrated that ionisation from some of the orbitals is influenced by the Cooper minimum associated with the chlorine atom. Ionisation energies and spectral intensities evaluated with the third-order algebraic diagrammatic construction approximation for the one-particle Green's function and the outer valence Green's function approaches have allowed the features observed in the complete valence shell photoelectron spectra of meta-dichlorobenzene and meta-bromochlorobenzene to be interpreted. Many-body phenomena strongly influence ionisation from the inner valence orbitals and lead to the intensity associated with a particular orbital being redistributed amongst numerous satellites. High resolution photoelectron spectra have been recorded with HeI radiation. Vibrational structure has been observed in some of the photoelectron bands and tentative assignments have been proposed. 

  • 32.
    Potts, A W
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Holland, D M P
    Trofimov, A B
    Schirmer, J
    Karlsson, L
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Siegbahn, K
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    An experimental and theoretical study of the valence shell photoelectron spectra of purine and pyrimidine molecules2003In: Journal of Physics B-Atomic Molecular and Optical Physics, Vol. 36, no 14, p. 3129-3143Article in journal (Refereed)
  • 33. Powis, I.
    et al.
    Trofimov, A. B.
    Bodzuk, I. L.
    Holland, D. M. P.
    Potts, A. W.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    A study of the valence shell electronic structure and photoionisation dynamics of para-dichlorobenzene and para-bromochlorobenzene2013In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 415, p. 291-308Article in journal (Refereed)
    Abstract [en]

    The valence shell electronic structure and photoionisation dynamics of para-dichlorobenzene and para-bromochlorobenzene have been investigated both experimentally and theoretically. High resolution photoelectron spectra of the outer valence orbitals have been recorded with HeI radiation and the observed structure has been interpreted using calculated ionisation energies and spectral intensities. The theoretical predictions for the single-hole ionic states due to outer valence ionisation agree satisfactorily with the experimental results. Ionisation from the inner valence orbitals is strongly influenced by many-body effects and the with a particular orbital is spread amongst numerous satellites. Some of the photoelectron bands exhibit vibrational progressions and tentative assignments have been proposed. The photoionisation dynamics of the outer valence orbitals of para-dichlorobenzene have been investigated theoretically by using the continuum multiple scattering approach to calculate photoionisation partial cross-sections and photoelectron anisotropy parameters. The results show that ionisation from some of the orbitals is affected by the Cooper minimum associated with the chlorine atom. Synchrotron radiation has been used to record angle resolved photoelectron spectra of the entire valence shell, for photon energies between threshold and similar to 100 eV, and these have allowed the corresponding experimental data to be derived. A comparison between the predicted and measured anisotropy parameters confirms the influence of the Cooper minimum in those orbitals related to the chlorine lone-pairs.

  • 34. Powis, L
    et al.
    Thrower, J D
    Trofimov, A B
    Moskovskaya, T E
    Schirmer, J
    Potts, A W
    Holland, D M P
    Bruhn, F
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    An experimental and theoretical study of the photoelectron spectrum of hydrogen selenide2005In: Chemical Physics, Vol. 315, no 1-2, p. 121-132Article in journal (Refereed)
  • 35.
    Roos, A. Hult
    et al.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden.
    Eland, J. H. D.
    Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, South Parks Rd, Oxford OX1 3QZ, England;Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden.
    Koulentianos, D.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden.
    Squibb, R. J.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Feifel, R.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden.
    Valence double ionization electron spectra of CH3F, CH3Cl and CH3I2017In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 491, p. 42-47Article in journal (Refereed)
    Abstract [en]

    Valence double ionization electron spectra of the methyl fluoride, methyl chloride, and methyl iodide molecules have been recorded using a time-of-flight photoelectron-photoelectron coincidence technique. The spectra are interpreted by comparison with existing ionization data, Auger spectra, and theoretical calculations. The lowest double ionization energies have been found to be around 35.0 eV, 30.6 eV, and 26.67 eV for CH3F, CH3Cl and CH3I, respectively. These energies are also compared with the predictions and implications of an empirical rule for the lowest double ionization energy in molecules.

  • 36. Shaw, D. A.
    et al.
    Holland, D. M. P.
    Poole, I. B.
    Södergren, S.
    Öhrwall, Gunnar
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics V.
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics V.
    Chau, F. T.
    Mok, D. K-W.
    A study of vibronic coupling in excited neutral and ionic states of carbon dioxide2006In: Chemical Physics, Vol. 324, no 2-3, p. 515-526Article in journal (Refereed)
    Abstract [en]

    Dispersed fluorescence spectroscopy and photoelectron spectroscopy have been employed to study vibronic coupling in excited neutral and ionic states of carbon dioxide. The dispersed fluorescence excitation spectra of the CO2+ B~(001) 2Sigmag+ -> X~ (001) 2Piu and the B~ (002) 2Sigmau+ -> X~ (002) 2Pig transitions have revealed new structure. Some of this structure can be assigned to nsigmag or nd Rydberg series converging onto the CO2+ C~(001) 2Sigmau+ threshold or to an np Rydberg series converging onto the CO2+ C~(002) 2Sigmag+ threshold. Autoionisation from Rydberg states belonging to these series results in the formation of ions with one or two quanta of the asymmetric stretching mode being excited. The HeI excited photoelectron spectra of the CO2+ B~ 2Sigmau+ and C~ 2Sigmag+ states reveal extensive and complex vibrational structure. Transitions involving the non-totally symmetric bending and asymmetric stretching modes have been observed. The occurrence of these normally forbidden transitions is attributed to vibronic interactions.

  • 37. Sheinerman, S.
    et al.
    Linusson, P.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Andersson, E.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Influence of double Auger decay on low-energy 3d photoelectrons of krypton2012In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 86, no 2, p. 022515-Article in journal (Refereed)
    Abstract [en]

    Effects of postcollision interaction (PCI) observable in low-energy 3d photoelectron spectra of Kr, which are associated with double Auger decay of the created inner-shell vacancy, are investigated by a combined experimental and theoretical approach. Measurements are based on an efficient multielectron coincidence method. Calculations have been carried out in the framework of a semiclassical approach. Our investigation reveals strong PCI distortion of the photoelectron line shapes, which depends on the kinematics of the process and the characteristics of the double Auger decay.

  • 38. Sorensen, S.
    et al.
    Tanaka, T.
    Feifel, Raimund
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Eland, J. H. D.
    Kitajima, M.
    Tanaka, H.
    Sankari, R.
    De Fanis, A.
    Piancastelli, Maria Novella
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Ueda, K.
    Application of an Atomic Relaxation Model for the Interpretation of O1s to Rydberg Excited Auger Electron Spectra of Molecular Oxygen2004In: Chemical Physics Letters, Vol. 398, no 1-3, p. 168-174Article in journal (Refereed)
  • 39.
    Tibbelin, Julius
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Wallner, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Emanuelsson, Rikard
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Physical Organic Chemistry.
    Heijkenskjöld, Filip
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Rosenberg, Martin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Yamazaki, Kaoru
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Nauroozi, Djawed
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Pettersson, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Analytical Chemistry.
    Baumgartner, Judith
    Ott, Sascha
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.
    Ottosson, Henrik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Synthetical Organic Chemistry.
    1,4-Disilacyclohexa-2,5-diene: a molecular building block that allows for remarkably strong neutral cyclic cross-hyperconjugation2014In: Chemical Science, ISSN 2041-6520, Vol. 5, no 1, p. 360-371Article in journal (Refereed)
    Abstract [en]

    2,3,5,6-Tetraethyl-1,4-disilacyclohexa-2,5-dienes with either four chloro (1a), methyl (1b), or trimethylsilyl (TMS) (1c) substituents at the two silicon atoms were examined in an effort to design rigid compounds with strong neutral cross-hyperconjugation between pi- and sigma-bonded molecular segments arranged into a cycle. Remarkable variations in the lowest electronic excitation energies, lowest ionization energies, and the first oxidation potentials were observed upon change of substituents, as determined by gas phase ultraviolet (UV) absorption spectroscopy, ultraviolet photoelectron spectroscopy (UPS), and cyclic voltammetry. A particularly strong neutral cyclic cross-hyperconjugation was observed in 1c. Its lowest electron binding energy (7.1 eV) is distinctly different from that of 1b (8.5 eV). Molecular orbital analysis reveals a stronger interaction between filled pi(C=C) and pi(SiR2) group orbitals in 1c than in 1a and 1b. The energy shift in the highest occupied molecular orbital is also reflected in the first oxidation potentials as observed in the cyclic voltammograms of the respective compounds (1.47, 0.88, and 0.46 V for 1a, 1b and 1c, respectively). Furthermore, 1,4-disilacyclohexadiene 1c absorbs strongly at 273 nm (4.55 eV), whereas 1a and 1b have no symmetry allowed excitations above 215 nm (below 5.77 eV). Thus, suitably substituted 1,4-disilacyclohexa-2,5-dienes could represent novel building blocks for the design of larger cross-hyperconjugated molecules as alternatives to traditional purely cross-p-conjugated analogues, and could allow for design of molecules with properties that are not accessible to those that are exclusively pi-conjugated.

  • 40.
    Trofimov, A. B.
    et al.
    Irkutsk State Univ, Lab Quantum Chem, Karl Marx St 1, Irkutsk 664003, Russia.;SB RAS, Favorskys Inst Chem, Favorsky St 1, Irkutsk 664033, Russia..
    Holland, D. M. P.
    Daresbury Lab, Warrington WA4 4AD, Cheshire, England..
    Powis, I.
    Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England..
    Menzies, R. C.
    Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England..
    Potts, A. W.
    Kings Coll London, Dept Phys, London WC2R 2LS, England..
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Gromov, E. V.
    Max Planck Inst Med Res, Jahnstr 29, D-69120 Heidelberg, Germany..
    Badsyuk, I. L.
    SB RAS, Favorskys Inst Chem, Favorsky St 1, Irkutsk 664033, Russia..
    Schirmer, J.
    Heidelberg Univ, Phys Chem Inst, Theoret Chem, Neuenheimer Feld 229, D-69120 Heidelberg, Germany..
    Ionization of pyridine: Interplay of orbital relaxation and electron correlation2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 146, no 24, article id 244307Article in journal (Refereed)
    Abstract [en]

    The valence shell ionization spectrum of pyridine was studied using the third-order algebraic-diagrammatic construction approximation scheme for the one-particle Green's function and the outer-valence Green's function method. The results were used to interpret angle resolved photoelectron spectra recorded with synchrotron radiation in the photon energy range of 17-120 eV. The lowest four states of the pyridine radical cation, namely, (2)A(2)(1a(2)(-1)), (2)A(1)(7a(1)(-1)), B-2(1)(2b(1)(-1)), and B-2(2)(5b(2)(-1)), were studied in detail using various high-level electronic structure calculation methods. The vertical ionization energies were established using the equation-of-motion coupled-cluster approach with single, double, and triple excitations (EOM-IP-CCSDT) and the complete basis set extrapolation technique. Further interpretation of the electronic structure results was accomplished using Dyson orbitals, electron density difference plots, and a second-order perturbation theory treatment for the relaxation energy. Strong orbital relaxation and electron correlation effects were shown to accompany ionization of the 7a1 orbital, which formally represents the nonbonding sigma-type nitrogen lone-pair (n sigma) orbital. The theoretical work establishes the important roles of the pi-system (pi-pi* excitations) in the screening of the n sigma-hole and of the relaxation of the molecular orbitals in the formation of the 7a(1)(n sigma)(-1) state. Equilibrium geometric parameters were computed using the MP2 (second-order Moller-Plesset perturbation theory) and CCSD methods, and the harmonic vibrational frequencies were obtained at the MP2 level of theory for the lowest three cation states. The results were used to estimate the adiabatic 0-0 ionization energies, which were then compared to the available experimental and theoretical data. Photoelectron anisotropy parameters and photoionization partial cross sections, derived from the experimental spectra, were compared to predictions obtained with the continuum multiple scattering approach.

  • 41.
    Trofimov, A B
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Schirmer, J
    Holland, D M P
    Potts, A W
    Karlsson, L
    Department of Physics and Materials Science, Physics I. Physics II.
    Maripuu, R
    Department of Physics and Materials Science, Physics I. Physics II.
    Siegbahn, K
    Department of Physics and Materials Science, Physics I. Physics II.
    The influence of electron correlation and relativistic effects on the valence shell photoelectron spectrum of iodothiophene2002In: Journal of Physics B-Atomic Molecular and Optical Physics, Vol. 35, no 24, p. 5051-5079Article in journal (Refereed)
  • 42. Trofimov, A B
    et al.
    Schirmer, J
    Kobychev, V B
    Potts, A W
    Holland, D M P
    Karlsson, Leif
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Photoelectron spectra of the nucleobases cytosine, thymine and adenine2006In: Journal of Physics B-Atomic Molecular and Optical Physics, Vol. 39, no 2, p. 305-329Article in journal (Refereed)
  • 43.
    Zagorodskikh, Sergey
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Zhaunerchyk, Vitali
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Mucke, Melaine
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden.;Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England..
    Squibb, R. J.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Linusson, P.
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden..
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics. Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Single-photon double and triple ionization of acetaldehyde (ethanal) studied by multi-electron coincidence spectroscopy2015In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 463, p. 159-168Article in journal (Refereed)
    Abstract [en]

    Single-photon multiple ionization processes of acetaldehyde (ethanal) have been experimentally investigated by utilizing a multi-particle coincidence technique based on the time-of-flight magnetic bottle principle, in combination with either a synchrotron radiation source or a pulsed helium discharge lamp. The processes investigated include double and triple ionization in the valence region as well as single and double Auger decay of core-ionized acetaldehyde. The latter are studied site-selectively for chemically different carbon core vacancies, scrutinizing early theoretical predictions specifically made for the case of acetaldehyde. Moreover, Auger processes in shake-up and core-valence ionized states are investigated. In the cases where the processes involve simultaneous emission of two electrons, the distributions of the energy sharing are presented, emphasizing either the knock-out or shake-off mechanism.

1 - 43 of 43
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