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
Calculation of two-center nuclear attraction integrals over slater type orbitals in molecular coordinate system
โ Scribed by B. A. Mamedov
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 274 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0256-7660
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๐ SIMILAR VOLUMES
A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function w introduced by Baba-Ahmed et al. A. Baba-Ahmed and J. Gay
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