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POTENTIAL-ENERGY SURFACE FOR HIGHLY SYMMETRICAL 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
Authors Plakhutin V.N. 1 , Shchegoleva 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

Abstract: 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.
Cite: 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
ArticleLinkType.TRANSLATED_TO_ORIGINAL: 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
Identifiers:
Web of science WOS:A1992KZ08300001
Scopus 2-s2.0-34250078928
Elibrary 30690332
OpenAlex W1968319983
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