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Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics

✍ 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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πŸ“œ SIMILAR VOLUMES


Computation of overlap integrals over Sl
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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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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

On the calculation of arbitrary multiele
✍ I. I. Guseinov; B. A. Mamedov πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 186 KB πŸ‘ 2 views

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

On the calculation of arbitrary multiele
✍ I. I. Guseinov; B. A. Mamedov πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 173 KB πŸ‘ 2 views

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