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Disentangling the complex line profiles in the Cl 2p photoelectron spectra of Cl-2
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
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2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 426, no 4-6, 452-458 p.Article in journal (Refereed) Published
Abstract [en]

High-resolution Cl (2p) photoelectron spectra Of Cl-2 are reported and their complex structure is analyzed in detail, taking into account molecular field (NIF), spin-orbit (SO) and parity splitting. High-level ab initio calculations were performed to provide reliable values for spectroscopic parameters. Accurate data analysis enabled us to determine the value of molecular-field splitting of 86 7 meV, and values of 92 5, 79 11 and 105 12 meV for the lifetime line widths of the (2)Pi(1/2), (2)Sigma(+)(1/2) and (2)Pi(3/2) states, respectively. The gerade-ungerade splitting of less than 5 meV is obtained from the calculations.

Place, publisher, year, edition, pages
2006. Vol. 426, no 4-6, 452-458 p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-97313DOI: 10.1016/j.cplett.2006.06.005ISI: 000239555500041OAI: oai:DiVA.org:uu-97313DiVA: diva2:172192
Available from: 2008-05-15 Created: 2008-05-15 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Structure and Dynamics of Core-Excited Species
Open this publication in new window or tab >>Structure and Dynamics of Core-Excited Species
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis we have performed core-electron spectroscopy studies of gas phase molecular systems starting with smaller diatomic, continuing with triatomic and extending our research to more complex polyatomic ones. We can subdivide the results presented here into two categories: the first one focusing on electronic fine structure and effect of the chemical bonds on molecular core-levels and the other one dealing with nuclear dynamics induced by creation of a core hole. In our research we have mostly used synchrotron radiation based techniques such as X-ray Photoelectron (XPS), X-ray Absorption (XAS), normal and Resonant Auger (AES and RAS, respectively) and Energy-Selected Auger Electron PhotoIon COincidence (ES-AEPICO) spectroscopies.

We have demonstrated that resonant Auger spectroscopy can be used to aid interpretation of the features observed in XAS for Rydberg structures in the case of Cl2 and C1s−1π*1 states of allene molecules. The combined use of high-resolution spectroscopy with ab initio calculations can help the interpretation of strongly overlapped spectral features and disentangle their complex profiles. This approach enabled us to determine the differences in the lifetimes for core-hole 2p sublevels of Cl2 which are caused by the presence of the chemical bond. We have shown that contribution in terms of the Mulliken population of valence molecular orbitals is a determining factor for resonant enhancement of different final states and fragmentation patterns reached after resonant Auger decays in N2O.

We have also performed a systematic study of the dependence of the C1s resonant Auger kinetic energies on the presence of different substituents in CH3X compounds. For the first time we have studied possible isomerization reaction induced by core excitation of acetylacetone. We could observe a new spectral feature in the resonant Auger decay spectra which we interpreted as a signature of core-excitation-induced keto-enol tautomerism.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. x, 68 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 442
Keyword
Physics, Synchrotron radiation, X-ray Photoelectron Spectroscopy (XPS), X-ray Absorption Spectroscopy (XAS), Resonant Auger Spectroscopy (RAS), Auger Electron Spectroscopy (AES), Energy-Selected Auger Electron PhotoIon COincidence (ES-AEPICO), core excitation, core ionization, linear free energy relationships (LFER), molecular-field splitting, substituent effects, nuclear dynamics, isomerization, Cl2, N2O, methane derivatives, allene, acetylacetone, Fysik
Identifiers
urn:nbn:se:uu:diva-8904 (URN)978-91-554-7223-8 (ISBN)
Public defence
2008-06-05, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15
Opponent
Supervisors
Available from: 2008-05-15 Created: 2008-05-15Bibliographically approved

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