Slater orbital molecular integrals with numerical fourier transform methods. I. (coplanar) multicenter exchange integrals over 1s orbitals

✍ Scribed by Ante Graovac; Hendrik J. Monkhorst; Tomislav Zivkovic

• Publisher: John Wiley and Sons
• Year: 1973
• Tongue: English
• Weight: 821 KB
• Volume: 7
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560070209

✦ Synopsis

Abstract

Slater orbital r~12~^−1^ integrals are calculated with a numerical Fourier‐transform method based on a formulation first given by Bonham, Peacher and Cox. Spherical wave expansions are introduced that decouple the Feynman integrations for the charge distribution Fourier transforms. The Feynman integrals are evaluated semianalytically, and their properties are analyzed in detail. The final computational step involves a numerical integration over charge distribution quantities. Results for (coplanar) multicenter exchange integrals over 1__s__ orbitals are given. As long as the charge distributions are overlapping considerably, the method gives good results, even when these distributions are highly asymmetric. The method as presently implemented fails when highly disconnected charge distributions are involved.