Resonant Orbital Rearrangement During F 1s Ionization or Decay Process

M. Uda, Tomoyuki Yamamoto, T. Takenaga

    Research output: Contribution to journalArticle

    7 Citations (Scopus)

    Abstract

    Abstract: A new concept, a resonant orbital rearrangement ROR, has been introduced to explain an anomalously weak intensity of F Kα X-ray emitted from a K1L1 doubly ionized state and an unassigned M peak in KVV Auger spectra of KF. ROR has been used for explaining resonance between HOMO at K0L0 and LUMO at K1L0 states during F 1s ionization or X-ray and Auger decay processes, where KmLn denotes m and n vacancies on K and L shells, respectively. Molecular orbitals describing the KmLn state were calculated by the DV-Xα method. Ionization cross sections, F Kα X-ray energies and X-ray transition probabilities were calculated using the semi-classical approximations (SCA), the Slater's transition state method and the dipole approximation, respectively. In the present study we found excellent linearities between ROR probabilities and the M line intensities, and between fluorescence yields for a K1L1 doubly ionized state and relative X-ray intensities of (K1L1/K1L0). Here X-ray and Auger emission spectra were studied, which were emitted from the alkali-metal fluorides, i.e. NaF, KF, RbF and CsF. All the intensities of F Kα X-rays and KVV Auger electrons have successfully been explained for the first time.

    Original languageEnglish
    Pages (from-to)389-419
    Number of pages31
    JournalAdvances in Quantum Chemistry
    Volume29
    Issue numberC
    DOIs
    Publication statusPublished - 1998

    Fingerprint

    Ionization
    ionization
    X rays
    orbitals
    decay
    x rays
    metal fluorides
    Alkali Metals
    ionization cross sections
    Molecular orbitals
    approximation
    Fluorides
    transition probabilities
    alkali metals
    Vacancies
    linearity
    molecular orbitals
    emission spectra
    Fluorescence
    dipoles

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

    Resonant Orbital Rearrangement During F 1s Ionization or Decay Process. / Uda, M.; Yamamoto, Tomoyuki; Takenaga, T.

    In: Advances in Quantum Chemistry, Vol. 29, No. C, 1998, p. 389-419.

    Research output: Contribution to journalArticle

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    N2 - Abstract: A new concept, a resonant orbital rearrangement ROR, has been introduced to explain an anomalously weak intensity of F Kα X-ray emitted from a K1L1 doubly ionized state and an unassigned M peak in KVV Auger spectra of KF. ROR has been used for explaining resonance between HOMO at K0L0 and LUMO at K1L0 states during F 1s ionization or X-ray and Auger decay processes, where KmLn denotes m and n vacancies on K and L shells, respectively. Molecular orbitals describing the KmLn state were calculated by the DV-Xα method. Ionization cross sections, F Kα X-ray energies and X-ray transition probabilities were calculated using the semi-classical approximations (SCA), the Slater's transition state method and the dipole approximation, respectively. In the present study we found excellent linearities between ROR probabilities and the M line intensities, and between fluorescence yields for a K1L1 doubly ionized state and relative X-ray intensities of (K1L1/K1L0). Here X-ray and Auger emission spectra were studied, which were emitted from the alkali-metal fluorides, i.e. NaF, KF, RbF and CsF. All the intensities of F Kα X-rays and KVV Auger electrons have successfully been explained for the first time.

    AB - Abstract: A new concept, a resonant orbital rearrangement ROR, has been introduced to explain an anomalously weak intensity of F Kα X-ray emitted from a K1L1 doubly ionized state and an unassigned M peak in KVV Auger spectra of KF. ROR has been used for explaining resonance between HOMO at K0L0 and LUMO at K1L0 states during F 1s ionization or X-ray and Auger decay processes, where KmLn denotes m and n vacancies on K and L shells, respectively. Molecular orbitals describing the KmLn state were calculated by the DV-Xα method. Ionization cross sections, F Kα X-ray energies and X-ray transition probabilities were calculated using the semi-classical approximations (SCA), the Slater's transition state method and the dipole approximation, respectively. In the present study we found excellent linearities between ROR probabilities and the M line intensities, and between fluorescence yields for a K1L1 doubly ionized state and relative X-ray intensities of (K1L1/K1L0). Here X-ray and Auger emission spectra were studied, which were emitted from the alkali-metal fluorides, i.e. NaF, KF, RbF and CsF. All the intensities of F Kα X-rays and KVV Auger electrons have successfully been explained for the first time.

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