Potential Energy Surface for Highly Symmetric Structures Described in the Hartree-Fock Method by non-Roothaan Type Wave Functions | Sciact - CRIS-system of Boreskov Institute of Catalysis

Potential Energy Surface for Highly Symmetric Structures Described in the Hartree-Fock Method by non-Roothaan Type Wave Functions Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 1992, Volume: 33, Number: 5, Pages: 621-630 Pages count : 10 DOI: 10.1007/BF00747065

Tags

Physical Chemistry; Inorganic Chemistry; Wave Function; Potential Energy ; Energy Surface

Authors

Plakhutin B.N. ¹ , Shhegoleva L.N. ² , Zhidomirov G.M. ¹

Affiliations

1	Institute of Catalysis, Siberian Branch, Russian Academy of Sciences
2	Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences

The difficulties involved in the Hartree-Fock method of calculation of the force constants for structures described by non-Roothaan type wave functions were analyzed. It was shown on the example of the C4(D4h) molecule that the Hartree-Fock potential surface in the vicinity of the stationary points studied is continuous and smooth only in defined cross-sections. The formally-correct calculation of these cross-sections requires the use of a special procedure described in the present article. A comparison has been made of the results of the calculation of the force constants obtained by the Hartree-Fock method (in the MINDO/3) approximation) and by allowing for the minimal configurational interaction.

Plakhutin B.N. , Shhegoleva L.N. , Zhidomirov G.M.
Potential Energy Surface for Highly Symmetric Structures Described in the Hartree-Fock Method by non-Roothaan Type Wave Functions
Journal of Structural Chemistry. 1992. V.33. N5. P.621-630. DOI: 10.1007/BF00747065 WOS Scopus РИНЦ OpenAlex

Плахутин Б.Н. , Щеголева Л.Н. , Жидомиров Г.М.
Поверхность потенциальной энергии для высокосимметричных структур, описываемых в методе Хартри-Фока нерутановскими волновыми функциями
Журнал структурной химии. 1992. Т.33. №5. С.3-13. РИНЦ ANCAN

Submitted:	Oct 15, 1991
Published print:	Sep 1, 1992

Web of science:	WOS:A1992KZ08300001
Scopus:	2-s2.0-34250078928
Elibrary:	30690332
OpenAlex:	W1968319983

Пока нет цитирований