Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

摘要

Using Löwdin α-radial function and the Guseinov’s charge density expansion formulae, the calculation of the three-center nuclear attraction integrals over Slater type orbitals in molecular coordinate system is performed. The proposed algorithm is especially useful for computation of multicenter-multielectron integrals that arise in the Hartree-Fock-Roothaan approximation, which plays a significant role for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules and solids. The algorithm described in the present work is valid for the arbitrary values of quantum numbers, screening constants and internuclear distances. The calculation results are in good agreement with those obtained using the alternative evaluation procedure. Keywords Slater type orbitals - Three-center nuclear attraction integrals - Löwdin α function - Guseinov charge density expansion formula An erratum to this article can be found at http://dx.doi.org/10.1007/s10910-009-9601-x