On numerical solution of the integral Hartree-Fock equations for molecules by the method of MO LCAO in the momentum space |
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Authors: | Boris K Novosadov Anatolii I Pogonin |
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Institution: | (1) V.I. Vernadskii Institute of Geochemistry and Analytical Chemistry, USSR Academy of Sciences, 47-a, Vorob'evskoye shosse, 117334 Moscow, USSR |
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Abstract: | To develop a numerical solution of mentioned equations the method of factorized projection of integral operator kernel is applied. All matrix elements of the method are calculated analytically, being expressed in terms of two types of standard integrals: the overlap integrals and one-electron Coulomb integrals. To calculate the integrals we used the O(4)-symmetry of hydrogen-like atomic orbitals as well as operational technique of differentiation with respect to scalar and vector parameters. |
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Keywords: | Hartree-Fock equations MO LCAO Momentum space Integral equations |
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