Calculation of the Electronic Structure of Molecules with D3h Symmetry Using the Self-Consistent Field LCAO MO Method | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

Output data

Year: 1969, Volume: 10, Number: 2, Pages: 278-288 Pages count : 11 DOI: 10.1007/BF00745794

Tags

Physical Chemistry; Inorganic Chemistry

Authors

Medvinskii A.A. ¹ , Bulgakov N.N. ²

Affiliations

1	Institute of Chemical Kinetics and Combustion, Siberian Branch, Academy of Sciences of the USSR
2	Institute of Catalysis, Siberian Branch, Academy of Sciences of the USSR, Novisibirsk

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.

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 OpenAlex

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 ANCAN

Submitted:	Aug 7, 1967
Published print:	Mar 1, 1969

Scopus:	2-s2.0-34250489519
Elibrary:	30657204
OpenAlex:	W2052894281

DB	Citing
Scopus	2
Elibrary	1
OpenAlex	2