Using the Lowdin alpha-function method in which displaced orbitals are expanded in spherical harmonics, two-center, two-electron repulsion integrals of the Coulomb, hybrid, and exchange type are done analytically using Slater-type orbitals. Computer algebra and integer arithmetic are used to obtain
Evaluation of multicenter electron-repulsion integrals over slater-type orbitals
β Scribed by I. I. Guseinov
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 200 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract Multicenter integrals over Slaterβtype orbitals can be expanded in series with known coefficients if they are considered as elements of appropriate Hilbert spaces. Some test calculations for the threeβcenter nuclear attraction integrals are given.
Multicenter electron-repulsion integrals are calculated using auxiliary functions and two kinds of translation formulas for Slater-type orbitals (STOs) obtained from the expansion of STOs, in terms of exponential-type orbitals at a displaced center, that form complete orthonormal sets and are repres
The analytical expressions are derived for the magnetic multipole moment integrals in terms of electric multipole moment integrals for which the closed formulas through the overlap integrals are obtained. By the use of the derived expressions in terms of overlap integrals, the electric and magnetic