Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics
β Scribed by I. I. Guseinov; B. A. Mamedov
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 82 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
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
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 β£-functions Γ€s coefficients. The exponentials in the β£-functions are expanded, leading to representation in terms of stored E and
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
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