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A New Analytical Method for Calculating Molecular Integrals in a Basis Set of Exponential Atomic Orbitals. Overlap Integrals

✍ Scribed by B. K. Novosadov; O. Yu. Nikitin

Book ID
110290811
Publisher
SP MAIK Nauka/Interperiodica
Year
2000
Tongue
English
Weight
143 KB
Volume
41
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES

General expressions for monocenter repul
General expressions for monocenter repulsion integrals in a basis of real atomic orbitals
✍ J. P. FranΓ§ois; R. Voets; L. C. Van Poucke πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 390 KB

General expressions for monocenter electron repulsion integrals in a basis of real atomic orbitals are derived in terms of the radial integrals R L. The final expressions for these integrals can be classified into five main classes which are characterized by the angular part of the real atomic orbit

On the calculation of arbitrary multiele
On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method
✍ 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
On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method
✍ 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