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TMF, 1977, Volume 30, Number 1, Pages 123–132 (Mi tmf2757)  

Application of an improved self-consistent field method for molecular systems in the representation of basis expansions

S. E. Krestnikov


Abstract: Wave functions of states of electron system are represented in the form of the sum of binary products of the many-electron coordinate functions by the many-electron spin functions. Mean energy of arbitrary state is calculated using these functions and the generalized equations of self-consistent field are obtained by means of varying this energy. Molecular orbitals are represented as the expansions over symmetrised base functions. Equations are expressed in the representation of base expansions. The coordinate genealogical coefficients necessary for the calculations are evaluated for the group $O(T_d)$ and tabulated.

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English version:
Theoretical and Mathematical Physics, 1977, 30:1, 78–84

Received: 29.03.1976

Citation: S. E. Krestnikov, “Application of an improved self-consistent field method for molecular systems in the representation of basis expansions”, TMF, 30:1 (1977), 123–132; Theoret. and Math. Phys., 30:1 (1977), 78–84

Citation in format AMSBIB
\Bibitem{Kre77}
\by S.~E.~Krestnikov
\paper Application of an improved self-consistent field method for molecular systems in the representation of basis expansions
\jour TMF
\yr 1977
\vol 30
\issue 1
\pages 123--132
\mathnet{http://mi.mathnet.ru/tmf2757}
\transl
\jour Theoret. and Math. Phys.
\yr 1977
\vol 30
\issue 1
\pages 78--84
\crossref{https://doi.org/10.1007/BF01029364}


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  • Теоретическая и математическая физика Theoretical and Mathematical Physics
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