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Calculation of overlap integrals between slater type orbitals using the fourier transformation

✍ Scribed by I. I. Guseinov; T. M. Mursalov; F. G. Pashaev; B. A. Mamedov; N. A. Allakhverdiev

Publisher
SP MAIK Nauka/Interperiodica
Year
1989
Tongue
English
Weight
165 KB
Volume
30
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

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A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions Às coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and

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Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A and B . These formulas are especially k k useful for the calculation of overlap integrals for lar

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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu