JOURNAL OF MATHEMATICAL CHEMISTRY, vol.45, no.4, pp.1153-1165, 2009 (SCI-Expanded)
Article / Article
JOURNAL OF MATHEMATICAL CHEMISTRY
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Slater type orbitals, Gegenbauer polynomials, Irregular solid harmonics, Two-center nuclear attraction integrals, COMPUTER-GENERATED FORMULAS, REDUCED BESSEL-FUNCTIONS, ONE-ELECTRON INTEGRALS, OVERLAP INTEGRALS, COULOMB INTEGRALS, ATOMIC ORBITALS, MOLECULAR INTEGRALS, MULTICENTER INTEGRALS, SCREENING PARAMETERS, GEGENBAUER COEFFICIENTS
Ondokuz Mayıs University Affiliated:
In this study, we shall suggest analytical expressions for two-center nuclear attraction integrals over STO's with a one-center charge distribution by using Fourier transform method. The derivation is based on partial-fraction decompositions and Taylor expansions of rational functions. Analytical expressions obtained by this method are expressed in terms of Gegenbauer, and binomial coefficients and linear combinations of STO's. Finally, it is relatively easy to express the Fourier integral representations of two-center nuclear attraction integrals with a one-center charge distribution mentioned above as finite and infinite of series of STO's and irregular solid harmonics which may be considered to be limiting cases of STO's.