Effects of Asymptotic Behavior in Calculations of Exchange iInteractions with the Transfer of Triplet Excitations. The Model System Ethylene-Ethylene Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1983, Volume: 24, Number: 6, Pages: 833-836 Pages count : 5 DOI: 10.1007/BF00755540 | ||||||
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Abstract:
The calculation of exchange integrals has been carried out using Hartree--Fock functions obtained for three different Gaussian bases. For van der Waals contact between the molecules, expansion of the basis leads to an increase in the integrals by factors of two or more.
Cite:
Petrenko A.N.
, Avdeev V.I.
, Schastnev P.V.
Effects of Asymptotic Behavior in Calculations of Exchange iInteractions with the Transfer of Triplet Excitations. The Model System Ethylene-Ethylene
Journal of Structural Chemistry. 1983. V.24. N6. P.833-836. DOI: 10.1007/BF00755540 WOS Scopus РИНЦ
Effects of Asymptotic Behavior in Calculations of Exchange iInteractions with the Transfer of Triplet Excitations. The Model System Ethylene-Ethylene
Journal of Structural Chemistry. 1983. V.24. N6. P.833-836. DOI: 10.1007/BF00755540 WOS Scopus РИНЦ
Original:
Петренко А.Н.
, Авдеев В.И.
, Счастнев П.В.
Эффекты асимптотики в расчетах обменных взаимодействий с переносом триплетных возбуждений. Модельная система этилен - этилен
Журнал структурной химии. 1983. Т.24. №6. С.21-25. РИНЦ
Эффекты асимптотики в расчетах обменных взаимодействий с переносом триплетных возбуждений. Модельная система этилен - этилен
Журнал структурной химии. 1983. Т.24. №6. С.21-25. РИНЦ
Dates:
Submitted: | Jul 9, 1982 |
Published print: | Nov 1, 1983 |
Identifiers:
Web of science | WOS:A1983SY66700004 |
Scopus | 2-s2.0-34250145677 |
Elibrary | 30669619 |
OpenAlex | W2073127505 |
Citing:
DB | Citing |
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Web of science | 0 |