Computer-generated formulas for three-center nuclear-attraction integrals (electrostatic potential) for Slater-type orbitals
- 1 July 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 30 (1) , 1-4
- https://doi.org/10.1103/physreva.30.1
Abstract
The computer-assisted -matrix, Löwdin-alpha-function, single-center expansion method in spherical harmonics has been applied to the three-center nuclear-attraction integral (potential due to the product of separated Slater-type orbitals). Exact formulas are produced for 13 terms of an infinite series that permits evaluation to ten decimal digits of an example using orbitals.
Keywords
This publication has 17 references indexed in Scilit:
- Numerical properties of the convolution theorems offunctionsPhysical Review A, 1983
- Fourier transform of a two-center product of exponential-type orbitals. Application to one- and two-electron multicenter integralsPhysical Review A, 1983
- Evaluation of two‐center overlap and coulomb integrals derived from slater‐type orbitalsInternational Journal of Quantum Chemistry, 1982
- Exact formulas for overlap integrals of Slater‐type orbitals with equal screening constantsInternational Journal of Quantum Chemistry, 1981
- Expansion of a function about a displaced center for multicenter integrals: A general and closed expression for the coefficients in the expansion of a Slater orbital and for overlap integralsPhysical Review A, 1976
- Molecular one‐electron integrals over slater‐type atomic orbitals and irregular solid spherical harmonicsInternational Journal of Quantum Chemistry, 1972
- Analytical Evaluation of Three-Center Nuclear-Attraction Integrals with Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1972
- Analytical Evaluation of Multicenter Integrals of r12−1 with Slater-Type Atomic Orbitals. II. (2–2)-Type Three-Center IntegralsThe Journal of Chemical Physics, 1968
- Quantum theory of cohesive properties of solidsAdvances in Physics, 1956
- A Quantum Mechanics Treatment of the Water MoleculePhysical Review B, 1932