Calculation of the Electronic Structure of Molecules with D3h Symmetry Using the Self-Consistent Field LCAO MO Method Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 1969, Volume: 10, Number: 2, Pages: 278-288 Pages count : 11 DOI: 10.1007/BF00745794 | ||||
Tags | Physical Chemistry; Inorganic Chemistry | ||||
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Abstract:
Molecular orbitais, formed by taking linear combinations of the L-shell valence orbitals, have been determined with electron correlation taken into account. An iterative procedure has been employed which uses the rotation method due to Rossi. The calculation was carried out for the isoelectronic series: NO~, COl, and BO~'. It was established that these ions have the electron configuration (lal)2(le')4(9e')4(2ai)~(la[)2(la[')2(le ")4(3e')4.
Cite:
Medvinskii A.A.
, Bulgakov N.N.
Calculation of the Electronic Structure of Molecules with D3h Symmetry Using the Self-Consistent Field LCAO MO Method
Journal of Structural Chemistry. 1969. V.10. N2. P.278-288. DOI: 10.1007/BF00745794 Scopus РИНЦ
Calculation of the Electronic Structure of Molecules with D3h Symmetry Using the Self-Consistent Field LCAO MO Method
Journal of Structural Chemistry. 1969. V.10. N2. P.278-288. DOI: 10.1007/BF00745794 Scopus РИНЦ
Original:
Медвинский А.А.
, Булгаков Н.Н.
Расчет по методу МО ЛКАО с самосогласованием электронной структуры молекул с симметрией D3h
Журнал структурной химии. 1969. Т.10. №2. С.304-315. РИНЦ
Расчет по методу МО ЛКАО с самосогласованием электронной структуры молекул с симметрией D3h
Журнал структурной химии. 1969. Т.10. №2. С.304-315. РИНЦ
Dates:
Submitted: | Aug 7, 1967 |
Published print: | Mar 1, 1969 |
Identifiers:
Scopus | 2-s2.0-34250489519 |
Elibrary | 30657204 |
OpenAlex | W2052894281 |