Potential Energy Surface for Highly Symmetric Structures Described in the Hartree-Fock Method by non-Roothaan Type Wave Functions | Sciact - CRIS-система Института катализа

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

Журнал

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

Вых. Данные

Год: 1992, Том: 33, Номер: 5, Страницы: 621-630 Страниц : 10 DOI: 10.1007/BF00747065

Ключевые слова

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

Авторы

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

Организации

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 CAPlusCA

Поступила в редакцию:	15 окт. 1991 г.
Опубликована в печати:	1 сент. 1992 г.

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

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