Реферат: 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.

Библиографическая ссылка: Plakhutin V.N. , Shchegoleva L.N. , Zhidomirov G.M.
POTENTIAL-ENERGY SURFACE FOR HIGHLY SYMMETRICAL 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

Оригинальная: 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 (J STRUCT CHEM+). 1992. Т.33. №5. С.3-13. РИНЦ

Идентификаторы БД:

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

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