Koopman's Theorem and Allowance for the Relaxation of MO's in ab initio Calculations of Polyhalogenides Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1976, Volume: 17, Number: 2, Pages: 188-193 Pages count : 6 DOI: 10.1007/BF00755438 | ||||||
Tags | Physical Chemistry; Inorganic Chemistry | ||||||
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Abstract:
The electronic structures of the molecules F2, Clz, C1F, C1F~, and C1F s in their ground and ionized states, when electrons are removed from the various different levels, havebeen calculated within the framework of the Hartree-Fock--Roothaan method. It is shown that, in calculating the photoelectron and x-ray electronic spectra of compounds of nontramition elements, where cases are observed when Koopman's theorem breaks down, relaxation of the MO's (as in the case of d-element complexes) is not the principal reason for the discrepancies between the expeximental and calculated orders for the energy levels, but such discrepancies are due to differences in the correlation energies of electrons in different levels.
Cite:
Smolyar A.E.
, Boldyrev A.I.
, Charkin O.P.
, Klimenko N.M.
, Avdeev V.I.
Koopman's Theorem and Allowance for the Relaxation of MO's in ab initio Calculations of Polyhalogenides
Journal of Structural Chemistry. 1976. V.17. N2. P.188-193. DOI: 10.1007/BF00755438 WOS Scopus РИНЦ
Koopman's Theorem and Allowance for the Relaxation of MO's in ab initio Calculations of Polyhalogenides
Journal of Structural Chemistry. 1976. V.17. N2. P.188-193. DOI: 10.1007/BF00755438 WOS Scopus РИНЦ
Original:
Смоляр А.Е.
, Болдырев А.И.
, Чаркин О.П.
, Клименко Н.М.
, Авдеев В.И.
Теорема Купменса и учет релаксации МО в ab initio расчетах полигалогенидов
Журнал структурной химии. 1976. Т.17. №2. С.214-219. РИНЦ
Теорема Купменса и учет релаксации МО в ab initio расчетах полигалогенидов
Журнал структурной химии. 1976. Т.17. №2. С.214-219. РИНЦ
Dates:
Submitted: | Nov 10, 1975 |
Published print: | Mar 1, 1976 |
Identifiers:
Web of science | WOS:A1976CT64100004 |
Scopus | 2-s2.0-34250297889 |
Elibrary | 30656957 |
OpenAlex | W2053217165 |