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  • 151.
    KNUTS, S
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    MINAEV, BF
    VAHTRAS, O
    AGREN, H
    SPIN-ORBIT-COUPLING IN THE INTERSYSTEM CROSSING OF THE RING-OPENED OXIRANE BIRADICAL1995Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 55, nr 1, s. 23-34Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The intersystem crossing (Isc) between the lowest triplet and singlet states occurring in the reaction of atomic oxygen with ethylene was studied. The importance of spin-orbit coupling (sec) in oxirane biradicals (CR'R ''-CRR*-O) is stressed through calcu

  • 152. Komaguchi, Kenji
    et al.
    Nomura, K.
    Shiotani, Masaru
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi.
    Lund, Anders
    Jansson, Magnus
    Fysiska sektionen, Institutionen för kvantkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi. Kvantkemi.
    Lunell, Sten
    Fysiska sektionen, Institutionen för kvantkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi. Quantum Chemistry.
    ESR and theoretical studies of trimer radical cations of coronene2006Inngår i: Spectrochimica Acta A, Vol. 63, s. 76-Artikkel i tidsskrift (Fagfellevurdert)
  • 153. Komaguchi, Kenji
    et al.
    Norberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi. Kvantkemi.
    Nakazawa, Naoko
    Shiotani, Masaru
    Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi.
    Persson, Petter
    Fysikalisk-kemiska institutionen. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Avdelningen för kvantkemi.
    Lunell, Sten
    Fysikalisk-kemiska institutionen. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Avdelningen för kvantkemi.
    Direct ESR evidence for SH2 type reaction of methyl radical with methylsilane and methylgermane in a low temperature solid: A deuterium labeling study2005Inngår i: Chemical Physics Letters, Vol. 410, nr 1-3, s. 1-5Artikkel i tidsskrift (Fagfellevurdert)
  • 154.
    Kotomin, EA
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Popov, AI
    Stashans, A
    Computer modelling of radiation damage in cation sublattice of corundum1998Inngår i: PHYSICA STATUS SOLIDI B-BASIC RESEARCH, ISSN 0370-1972, Vol. 207, nr 1, s. 69-73Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    Results of quantum chemical computer simulations of close Frenkel defects in corundum crystals are presented and discussed. The conclusion is drawn that the energy barrier for a back recombination up to fourth nearest neighbours is less than 0.3 eV, i.e.

  • 155.
    Kotomin, EA
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Stashans, A
    Jacobs, PWM
    Modelling of point defects alpha-Al2O31995Inngår i: RADIATION EFFECTS AND DEFECTS IN SOLIDS, ISSN 1042-0150, Vol. 134, nr 1-4, s. 87-90Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The semiempirical method of the Intermediate Neglect of Differential Overlap (INDO), in the program SYM-SYM, has been used for calculations on perfect and imperfect corundum crystals. For the perfect crystal the periodical Large Unit Cell (LUG) model was

  • 156.
    KOTOMIN, EA
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    STASHANS, A
    KANTOROVICH, LN
    LIFSHITZ, AI
    POPOV, AI
    TALE, IA
    CALAIS, JL
    CALCULATIONS OF THE GEOMETRY AND OPTICAL-PROPERTIES OF F-MG CENTERS AND DIMER (F-2-TYPE) CENTERS IN CORUNDUM CRYSTALS1995Inngår i: PHYSICAL REVIEW B-CONDENSED MATTER, ISSN 0163-1829, Vol. 51, nr 14, s. 8770-8778Artikkel i tidsskrift (Annet vitenskapelig)
  • 157.
    Kult, David
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Sjöqvist, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Geometry of decomposition dependent evolutions of mixed states2004Inngår i: International Journal of Quantum Information, ISSN 0219-7499, Vol. 2, nr 2, s. 247-256Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We examine evolutions where each component of a given decomposition of a mixed quantal state evolves independently in a unitary fashion. The geometric phase and parallel transport conditions for this type of decomposition dependent evolution are delineated. We compare this geometric phase with those previously defined for unitarily evolving mixed states, and mixed state evolutions governed by completely positive maps.

  • 158.
    Kult, David
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Åberg, Johan
    Centre for Quantum Computation, DAMTP, Cambridge, UK.
    Sjöqvist, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Holonomy for quantum channels2008Inngår i: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 77, nr 1, s. 012114-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A quantum holonomy reflects the curvature of some underlying structure of quantum-mechanical systems, such as that associated with quantum states. Here, we extend the notion of holonomy to families of quantum channels, i.e., trace-preserving completely positive maps. By the use of the Jamiolkowski isomorphism, we show that the proposed channel holonomy is related to the Uhlmann holonomy. The general theory is illustrated for specific examples. We put forward a physical realization of the channel holonomy in terms of interferometry. This enables us to identify a gauge-invariant physical object that directly relates to the channel holonomy. Parallel transport condition and concomitant gauge structure are delineated in the case of smoothly parametrized families of channels. Finally, we point out that interferometer tests that have been carried out in the past to confirm the 4 pi rotation symmetry of the neutron spin can be viewed as early experimental realizations of the channel holonomy.

  • 159.
    Kult, David
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Åberg, Johan
    Centre for Quantum Computation, DAMTP, Univ. of Cambridge, UK.
    Sjöqvist, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Non-Abelian generalization of off-diagonal geometric phases2007Inngår i: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 78, nr 6, s. 60004-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    If a quantum system evolves in a noncyclic fashion the corresponding geometric phase or holonomy may not be fully defined. Off-diagonal geometric phases have been developed to deal with such cases. Here, we generalize these phases to the non-Abelian case, by introducing off-diagonal holonomies that involve evolution of more than one subspace of the underlying Hilbert space. Physical realizations of the off-diagonal holonomies in adiabatic evolution and interferometry are put forward.

  • 160.
    LARSSON, K
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    CARLSSON, JO
    LUNELL, S
    NEAREST-NEIGHBOR INFLUENCE ON HYDROCARBON ADSORPTION ON DIAMOND(111) STUDIED BY AB-INITIO CALCULATIONS1995Inngår i: PHYSICAL REVIEW B-CONDENSED MATTER, ISSN 0163-1829, Vol. 51, nr 15, s. 10003-10012Artikkel i tidsskrift (Annet vitenskapelig)
  • 161.
    Larsson, K
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Lunell, S
    Adsorption of halogen-containing methane on diamond1998Inngår i: DIAMOND AND RELATED MATERIALS, ISSN 0925-9635, Vol. 7, nr 8, s. 1138-1143Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The adsorption of methane and different halogen-containing methanes to hydrogen-and halogen-terminated diamond (111) surfaces, respectively, has been investigated by using a cluster approach and two different quantum mechanical methods. The halogens used

  • 162.
    Larsson, K
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Lunell, S
    Stability of halogen-terminated diamond (111) surfaces1997Inngår i: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 101, nr 1, s. 76-82Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The adsorption of the different species X and CX(3) on an X-terminated diamond (111) surface (X = H, F,Cl, Br) has been investigated structurally and energetically, using a cluster approach and two different types of quantum mechanical methods: the ab ini

  • 163.
    Larsson, PE
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Kristensen, LM
    Mikkelsen, KV
    Studies of hyperpolarizabilities for para-nitroaniline in the charge-transfer state: Application of a reaction-field response method1999Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 75, nr 4-5, s. 449-456Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    A multiconfigurational self-consistent reaction-field linear response method was utilized to investigate the hyperpolarizabilities of a solute in an electronically excited state. The excited state is the charge-transfer state in para-nitroaniline and the

  • 164.
    Larsson, Per-Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Modelling Chemical Reactions: Theoretical Investigations of Organic Rearrangement Reactions2003Doktoravhandling, med artikler (Annet vitenskapelig)
    Abstract [en]

    Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. The present thesis deals with calculations of transition states in radical cation rearrangements, and a principle of least motion study of the rearrangements in the barbaralyl cation.

    In particular, alternative quadricyclane radical cation (Q∙+) rearrangements are extensively studied. The rearrangement of Q∙+ to norbornadiene is extremely facile and is often used as a prototype for one-electron oxidations. However, electron spin resonance (ESR) experiments show that there are additional cations formed from Q∙+. Two plausible paths for the rearrangement of Q∙+ to the 1,3,5-cycloheptatriene radical cation are located. The most favourable one is a multistep rearrangement with two shallow intermediates, which has a rate-limiting step of 16.5 kcal/mol. In addition, a special structure, the bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation, is identified on these alternative paths; and its computed ESR parameters agree excellently with the experimental spectrum assigned to another intermediate on this path. Moreover, this cation show a homoconjugative stabilization, which is uncommon for radical cations.

    The bicyclopropylidene (BCP) radical cation undergoes ring opening to the tetramethyleneethane radical cation upon γ-irradiation of the neutral BCP. This rearrangement proceeds through a stepwise mechanism for the first ring opening with a 7.3 kcal/mol activation energy, while the second ring opening has no activation energy. The dominating reaction coordinate during each ring opening is an olefinic carbon rehybridization.

    The principle of least motion is based on the idea that, on passing from reactant to product, the reaction path with the least nuclear change is the most likely. By using hyperspherical coordinates to define a distance measure between conformations on a potential energy surface, a possibility to interpret reaction paths in terms of distance arises. In applying this measure to the complex rearrangements of the barbaralyl cation, a correct ordering of the conformations on this surface is found.

  • 165.
    Larsson, Per-Erik
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Salhi-Benachenhou, Nessima
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Dong, Xicheng
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Quadricyclane Radical Cation Isomerization Reactions: A Theoretical Study2002Inngår i: International Journal of Quantum Chemistry, Vol. 90, s. 1388-1395Artikkel i tidsskrift (Fagfellevurdert)
  • 166.
    Larsson, Per-Erik
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Salhi-Benachenhou, Nessima
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium Radical Cation: A Theoretical Validation of a Bishomoaromatic Radical Cation Intermediate2003Inngår i: Organic Letters, ISSN 1523-7060, E-ISSN 1523-7052, Vol. 5, nr 8, s. 1329-1331Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    [structure: see text] A natural bond orbital analysis of the distonic bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation interprets its structure and radical character by a three-center two-electron bond between C2, C3, and C7 (a bishomoaromatic stabilization) and a singly occupied orbital on C5, n(5). Moreover, B3LYP/6-311+G(d,p) ESR parameters, which agree excellently with experiment, are interpreted in terms of spin polarization in the natural hybrids of sigma(C5-H5), and a dual hyperconjugative effect involving n(5), sigma(C1-H1a), sigma(C1-H1b), and antibonding counterparts.

  • 167.
    Larsson, Per-Erik
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Salhi-Benachenhou, Nessima
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Quadricyclane Radical Cation Rearrangements: A Computational Study of the Transformations to 1,3,5-Cycloheptatriene and Norbornadiene2004Inngår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 10, nr 3, s. 681-688Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    An alternative skeletal rearrangement of the quadricyclane radical cation (Q.+) explains the side products formed in the one-electron oxidation to norbornadiene. First, the bicyclo[2.2.1]hepta-2-ene-5-yl-7-ylium radical cation, with an activation energy of 14.9 kcal mol-1, is formed. Second, this species can further rearrange to 1,3,5-cycloheptatriene through two plausible paths, that is, a multistep mechanism with two shallow intermediates and a stepwise path in which the bicyclo[3.2.0]hepta-2,6-diene radical cation is an intermediate. The multistep rearrangement has a rate-limiting step with an estimated activation energy of 16.5 kcal mol-1, which is 2.8 kcal mol-1 lower in energy than the stepwise mechanism. However, the lowest activation energy is found for the Q.+ cycloreversion to norbornadiene that has a transition structure, in close correspondence with earlier studies, and an activation energy of 10.1 kcal mol-1, which agrees well with the experimental estimate of 9.3 kcal mol-1. The computational estimates of activation energies were done using the CCSD(T)/6-311+G(d,p) method with geometries optimized on the B3LYP/6-311+G(d,p) level, combined with B3LYP/6-311+G(d,p) frequencies.

  • 168.
    Larsson, Peter
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Sjöqvist, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Measuring Pancharatnam's relative phase for SO(3) evolutions using spin polarimetry2003Inngår i: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 68, nr 4, s. 042109-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In polarimetry, a superposition of internal quantal states is exposed to a single Hamiltonian and information about the evolution of the quantal states is inferred from projection measurements on the final superposition. In this framework, we here extend the polarimetric test of Pancharatnam's relative phase for spin-1/2 proposed by Wagh and Rakhecha [Phys. Lett. A 197, 112 (1995)] to spin j>1/2 undergoing noncyclic SO(3) evolution. We demonstrate that the output intensity for higher spin values is a polynomial function of the corresponding spin-1/2 intensity. We further propose a general method to extract the noncyclic SO(3) phase and visibility by rigid translation of two \pi/2 spin flippers. Polarimetry on higher spin states may in practice be done with spin polarized atomic beams.

  • 169.
    Larsson, Peter
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Sjöqvist, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Noncyclic mixed state phase in SU(2) polarimetry2003Inngår i: Physics Letters A, ISSN 0375-9601, E-ISSN 1873-2429, Vol. 315, nr 1-2, s. 12-15Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We demonstrate that Pancharatnam's relative phase for mixed spin-1/2 states in noncyclic SU(2) evolution can be measured polarimetrically.

  • 170.
    Lassmann, G
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Eriksson, LA
    Himo, F
    Lendzian, F
    Lubitz, W
    Electronic structure of a transient histidine radical in liquid aqueous solution: EPR continuous-flow studies and density functional calculations1999Inngår i: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 103, nr 9, s. 1283-1290Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    Transient histidine radicals formed in aqueous solutions by oxidation of histidine with a Ti3+/H2O2 Fenton system at pH 2.0 have been studied by EPR using a fast continuous-flow setup and a dielectric ring resonator equipped with a mixing chamber. A histi

  • 171.
    Lassmann, G
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Eriksson, LA
    Lendzian, F
    Lubitz, W
    Structure of a transient neutral histidine radical in solution: EPR continuous-flow studies in a Ti3+/EDTA-Fenton system and density functional calculations2000Inngår i: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 104, nr 40, s. 9144-9152Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Oxidation of histidine by OH* radicals has been studied at room temperature over a large range of pH values in a Ti3+/EDTA/H2O2-Fenton system using a special EPR continuous-flow setup. At pH 7 to 8, during fast flow, an EPR spectrum from a new transient h

  • 172.
    Levitina T., Brändas E. J.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Angle Dependent Total Cross Sections and the Optical Theorem1999Rapport (Annet vitenskapelig)
    Abstract [en]

    Cross sections are either represented by generalized asymptotical partial wave expansions or obtained as a spherical average of an appropriate differential cross section. In these cases it is usually assumed that the total scattering cross section, as a p

  • 173.
    Levitina, T
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Brändas, EJ
    Partial waves in the nonspherical case1996Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 60, nr 7, s. 5-9Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    Many quantum mechanical problems are separable in one or several of the standard classifications of general coordinate systems. The associated solution is most conveniently evaluated using expansions in Lame wave functions. We give here some preliminary n

  • 174.
    Levitina, T
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Brändas, EJ
    Perturbed ellipsoidal wave functions for quantum scattering1998Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 70, nr 4-5, s. 1017-1022Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The scattering data of a potential, separable in ellipsoidal coordinates, are expanded in perturbed Lame wave functions. These functions arise when variables in the Schrodinger equation are separated in the ellipsoidal coordinate system. Preliminary calcu

  • 175.
    Levitina, T
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Brändas, EJ
    Scattering by a potential separable in ellipsoidal coordinates1997Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, Vol. 65, nr 5, s. 601-608Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    Some preliminary numerical studies of scattering by a potential separable in a general ellipsoidal coordinate system are presented. The associated scattering or far-field amplitudes are evaluated using expansions in radial and angle Lame wave functions. S

  • 176.
    Levitina, T
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Brändas, EJ
    The Prolate Spheroidal Wave Functions for Signal Processing1999Rapport (Annet vitenskapelig)
  • 177. Levitina, T.
    et al.
    Brändas, Erkki J.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kvantkemi.
    Filter diagonalization with finite Fourier transform eigenfunctions2006Inngår i: Journal of Mathematical Chemistry, ISSN 0259-9791, E-ISSN 1572-8897, Vol. 40, nr 1, s. 43-47Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Below, we briefly report on the progress in the development of the Filter Diagonalization technique when filtering is carried out with the aid of Finite Fourier Transform (FFT) eigenfunctions. During recent years interest in these functions, also known as 'prolates', or 'slepians', has increased among scientists doing research in the field of signal processing. The main explanation to this follows from the set of very special extremal and orthogonality properties exibited by the FFT eigenfunctions. Recent results of Walter and Shen on sampling with prolate spheroidal functions will necessary produce a new wave of interest. In the presented, Filter diagonalization machinery, we show that the sampling formula of Walter and Shen simplifies essentially the computation of matrix elements as certain 2D-integrals involving FFT eigenfunctions.

  • 178.
    Levitina, Tatiana
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Fysiska institutionen. kvantkemi.
    Br�ndas, Erkki
    Fysiska institutionen. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi. kvantkemi.
    Sampling with Prolates: Proceedings of the 7th CMMSE 20072007Inngår i: Computational and Mathematical Methods in Science and Engineering: Proceedings of the 7th CMMSE 2007, 2007, s. 256-259Konferansepaper (Fagfellevurdert)
    Abstract [en]

    The Filter diagonalization technique using exact iegenfunctions of the finite Fourier Transform is discussed and improved. A previously developed computational method based on the Walter-Shen sampling formula isadvanced and extended.

  • 179.
    Levitina, Tatiana
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Fysiska institutionen. Institutionen för kvantkemi. ADVANCED INSTRUMENTATION AND MEASUREMENTS.
    Brändas, Erkki J.
    Erratum: Computers and Chemistry 25(1) (2001) 55-672003Inngår i: Computational Biology and Chemistry, Vol. 27, s. 55-67Artikkel i tidsskrift (Fagfellevurdert)
  • 180. Levitina, Tatiana
    et al.
    Brändas, Erkki J
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    On the Schrödinger equation in ellipsoidal coordinates2000Inngår i: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 126, nr 1-2, s. 107-113Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Quantum scattering by a potential separable in ellipsoidal coordinates is investigated. If the potential vanishes at infinity fast enough, its scattering data – S-matrix, far field amplitude, and total cross-section – are expanded in perturbed Lamé wave functions.

  • 181.
    Liu, Ya-Jun
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Fysikalisk-kemiska institutionen. Institutionen för fysikalisk och analytisk kemi, Kvantkemi.
    Lund, Anders
    Persson, Petter
    Kemiska sektionen, Fysikalisk-kemiska institutionen. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Avdelningen för kvantkemi.
    Lunell, Sten
    Kemiska sektionen, Fysikalisk-kemiska institutionen. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Avdelningen för kvantkemi.
    Density functional theory study of NO adsorbed in A-zeolite2005Inngår i: Journal of Physical Chemistry B, Vol. 109, nr 16, s. 7948-7951Artikkel i tidsskrift (Fagfellevurdert)
  • 182.
    Liu, Ya-Jun
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Fysikalisk-kemiska institutionen. Institutionen för fysikalisk och analytisk kemi, Kvantkemi.
    Lunell, Sten
    Kemiska sektionen, Fysikalisk-kemiska institutionen. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Avdelningen för kvantkemi.
    Multireference calculations of the fluorescence, phosphorescence and photodissociation of p-chlorotoluene2005Inngår i: Physical Chemistry Chemical Physics, Vol. 7, nr 23, s. 3938-3942Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Equil. geometries and vibrational frequencies of the ground and some excited states of p-chlorotoluene were calcd. by the complete active space SCF (CASSCF) method. Multi-ref. CASSCF second order perturbation theory (MSCASPT2) calcns. were performed on the vertical excitation energies of six singlet and triplet excited states. The potential energy curves along the Cl-C6H4CH3 bond distance of a no. of low-lying singlet and triplet excited states were calcd. by the CASPT2 method based on CASSCF partially optimized geometries. The fluorescence and one component of the dual phosphorescence obsd. exptl. were clearly explained by the CASPT2 calcd. transition energies. According to those CASPT2 potential energy curves, the photodissocn. of p-chlorotoluene at 266 nm was attributed to the predissocn. of the first triplet excited state after its intersystem crossing with the first singlet excited state. The internal rotation and substitution effects of Me on the photodissocn. were discussed in detail.

  • 183.
    Liu, Ya-Jun
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Persson, Petter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Multireference Calculations of the Phosphorescence and Photodissociation of Chlorobenzene2004Inngår i: Journal of Chemical Physics, Vol. 121, nr 11000Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Multireference complete active space self-consistent-field (CASSCF) and multireference CASSF second-order perturbation theory (MSCASPT2) calculations were performed on the ground state and a number of low-lying excited singlet and triplet states of chlorobenzene. The dual phosphorescence observed experimentally is clearly explained by the MSCASPT2 potential-energy curves. Experimental findings regarding the dissociation channels of chlorobenzene at 193, 248, and 266 nm are clarified from extensive theoretical information including all low-energy potential-energy curves.

  • 184.
    Liu, Ya-Jun
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Persson, Petter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Theoretical Study of the Fast Photodissociation Channels of the Monohalobenzenes2004Inngår i: Journal of Physical Chemistry A, Vol. 108, nr 2339Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Excited state properties of fluorobenzene, chlorobenzene, bromobenzene, and iodobenzene have been investigated theoretically using multireference CASSCF and CASPT2 methods. Experimentally, chlorobenzene and bromobenzene are known to exhibit one fast dissociation channel, whereas iodobenzene exhibits two fast dissociation channels. The calculations indicate that the chlorobenzene, the bromobenzene, and the slower iodobenzene dissociation channels are due to intersystem crossings from a bound (,*) singlet excited state to a repulsive (n,*) triplet excited state. The faster iodobenzene dissociation channel is instead found to be caused by a direct dissociation of an antibonding (n,*) singlet excited state. The CASPT2 calculations predict that the onset of fluorobenzene photodissociation should occur around 196 nm, with a single time constant longer than 1 ns. CASSCF geometries and accurate MSCASPT2 calculated vertical excitation energies are presented for the ground state as well as the first excited singlet and triplet states of all the monohalobenzenes.

  • 185.
    Liu, Ya-Jun
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Persson, Petter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Lunell, Sten
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi. Kemiska sektionen, Institutionen för fysikalisk och analytisk kemi, Kvantkemi. Kvantkemi.
    Theoretical Study of the Photodissociation of Low Lying Excited States of Hydrogen Peroxide2004Inngår i: Molecular Physics, Vol. 102, nr 2575Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    In order to explain recent photofragmentation experiments of hydrogen peroxide, the vertical excitation energies, potential-energy curves and surfaces, harmonic vibrational frequencies, and transition moments for a number of low lying excited states were calculated. The accessibility of different photodissociation channels for different excitation wavelengths was discussed, on the basis of the calculated results.

  • 186.
    Llano, Jorge
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Biologiska sektionen, Institutionen för cell- och molekylärbiologi.
    Eriksson, Leif A.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Mechanism of Hydroxyl Radical Addition to Imidazole and Subsequent Water Elimination1999Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 103, nr 26, s. 5598-5607Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The addition reaction of the hydroxyl radical to imidazole and subsequent elimination of water to form the 1-dehydroimidazolyl radical is investigated using MP2 and B3LYP methods, including large basis sets and SCI-PCM modeling of solvent effects. It is found that the barrier to addition of the hydroxyl radical at the 5-position is energetically favored over addition to the 2- or 4-positions by 2−3 kcal/mol at the SCI-PCM/MP2/6-311G(2df,p)//MP2/6-31G(d,p) level, whereas the corresponding B3LYP calculations yield a barrier-free addition at the 5-position. The lower barrier and NBO analysis explain the experimentally observed specificity for the 5-hydroxylation of imidazole and histidine, albeit the 2-adduct is about 4 kcal/mol more stable than the 5-adduct. The NBO energetic analysis shows that the exoanomeric effect stabilizes the transition state at the 5-position about 0.3 kcal/mol more than that at the 2-position. Moreover, the π-interaction between the attacking nonbonding spin orbital of the hydroxyl radical and the π-cloud of imidazole is the least for the transition state at the 5-position, favoring the σC5-O bond formation. The 5-hydroxyimidazolyl radical undergoes a slow elimination of water (the added OH group and the hydrogen at the N1 position) to yield the 1-dehydroimidazolyl radical. The base-catalyzed dehydration profile was modeled in two steps at the B3LYP/6-311G(2df,p)//6-31G(d,p) level. The PES for the dehydration reaction seems rather flat. The first step is a barrier-free loss of the proton at N1 induced by the hydroxide ion to yield the 1-dehydro-5-hydroxyimidazolyl radical anion. In the second step, the hydroxide ion is regenerated from the intermediate to yield the final product with a barrier of 2.7 kcal/mol. The calculated hyperfine structures in the presence of the continuum solvent model for the 5-hydroxyimidazolyl and 1-dehydroimidazolyl radicals are in close agreement with the experimental ones recorded in aqueous solution.

  • 187.
    Lowdin, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Connection between semi-empirical and ab initio methods in the quantum theory of molecular electronic spectra1999Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 72, nr 4, s. 379-391Artikkel, omtale (Annet vitenskapelig)
    Abstract [en]

    In the beginning of the modern quantum theory of atomic and molecular spectra, the semi-empirical methods were exceedingly successful in explaining the structure of the spectra and their general properties, and it was hence somewhat of a surprise that, wh

  • 188.
    Lowdin, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    International Journal of Quantum Chemistry - A journal devoted to quantum theory and computations in chemistry, condensed matter physics, and biology1996Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 58, nr 1, s. 1-2Annet (Annet vitenskapelig)
  • 189.
    LOWDIN, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    INTERNATIONAL JOURNAL OF QUANTUM-CHEMISTRY - A JOURNAL DEVOTED TO QUANTUM-THEORY AND COMPUTATIONS IN CHEMISTRY, CONDENSED MATTER PHYSICS, AND BIOLOGY1995Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 56, nr 1, s. 1-2Annet (Annet vitenskapelig)
  • 190.
    LOWDIN, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    INTERNATIONAL-JOURNAL-OF-QUANTUM-CHEMISTRY - A JOURNAL DEVOTED TO QUANTUM-THEORY AND COMPUTATIONS IN CHEMISTRY, CONDENSED MATTER PHYSICS, AND BIOLOGY1995Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 55, nr 1, s. 1-2Annet (Annet vitenskapelig)
  • 191.
    LOWDIN, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    ON FUNDAMENTALS, LOGIC, AND THE CONNECTION BETWEEN THE NATURAL-SCIENCES1995Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 53, nr 1, s. 97-103Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The importance of deductive theories in the modern natural sciences built essentially on experiments is briefly discussed. The logical structure of the deductive theories, their axioms, undefined quantities, and realizations is treated in some detail. In

  • 192.
    Lowdin, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Some aspects on the Bloch-Lindgren equation and a comparison with the partitioning technique1998Inngår i: ADVANCES IN QUANTUM CHEMISTRY, Vol. 30, s. 415-432Artikkel, omtale (Annet vitenskapelig)
  • 193.
    Lowdin, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Some aspects on the development of the natural sciences and their importance for modern society and for our global environment1997Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 64, nr 2, s. 157-169Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    A brief review is given of the development of modern sciences from the early 1800s to the establishment of modern quantum theory around 1925 leading to modern theoretical chemical physics. Special attention is given to the interplay between mathematics, p

  • 194.
    Lowdin, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Some comments on the properties of unitary transformations on linear spaces having an indefinite metric and the connection with the theory of spin1996Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 58, nr 6, s. 549-568Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    After a brief review of the history of the discovery of Be spin, some fundamental properties of linear spaces having an indefinite metric are being discussed. The study starts with an elementary survey of the theory of matrices and their stability problem

  • 195.
    LOWDIN, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    SOME REMARKS ON PROPAGATORS AND RESOLVENTS1994Inngår i: THEORETICA CHIMICA ACTA, ISSN 0040-5744, Vol. 89, nr 5-6, s. 277-285Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    The background of the propagator methods introduced into quantum chemistry by Linderberg and Ohrn is briefly reviewed. Emphasis is put on its connection with the superresolvent associated with the Liouvillians superoperator as shown by Goscinski et al. Th

  • 196.
    LOWDIN, PO
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    THE HISTORICAL DEVELOPMENT OF THE ELECTRON CORRELATION-PROBLEM1995Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 55, nr 2, s. 77-102Artikkel, omtale (Annet vitenskapelig)
    Abstract [en]

    A brief review is given of the historical development of the treatment of the correlation problem in solving the Schrodinger equation in modem quantum theory from the early 1930s' up to now. The correlation energy for a specific state of a system is defin

  • 197.
    Lowdin, P-O
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Brändas EJ, Ohrn Y
    Goscinski O, Sabin JR
    Lunell S, Zerner M
    Introduction Special Issue in Memory of Jean-Louis Calais1997Inngår i: International Journal of Quantum Chemistry, Vol. 63, nr 1, s. 1-2Annet (Annet vitenskapelig)
  • 198.
    Lowdin, P-O
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Sabin, JR
    Zerner, MC
    Brändas, EJ
    Preface1999Inngår i: Advances in Quantum Chemistry, Vol. 34, s. 1-388Artikkel, omtale (Annet vitenskapelig)
  • 199.
    Lundqvist, M
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Edvardsson, D
    Baltzer, P
    Larsson, M
    Wannberg, B
    Observation of predissociation and tunnelling processes in O-2(2+): A study using Doppler free kinetic energy release spectroscopy and ab initio CI calculations1996Inngår i: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, Vol. 29, nr 3, s. 499-514Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    A Doppler free kinetic energy release spectrum of O-2(2+) has been recorded at a line width (FWHM) of 40-60 meV using a coincidence time-of-flight technique. Vibrational structure has been resolved in the W (3) Delta(u), B (3) Sigma(u)(-), 1 (1) Sigma(u)(

  • 200.
    Lundqvist, M
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för kvantkemi.
    Edvardsson, D
    Baltzer, P
    Wannberg, B
    Doppler-free kinetic energy release spectrum of N-2(2+)1996Inngår i: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, Vol. 29, nr 8, s. 1489-1499Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    A Doppler-free kinetic energy release spectrum of N-2(2+) has been recorded using a coincident time-of-flight technique, resolving vibrational structure in the optically active A (1) Pi(u), D (3) Pi(g) and D (1) Sigma(u)(+) electronic states. A comparison

123456 151 - 200 of 300
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