Calculation of two-center nuclear attraction integrals of Slater type orbitals with noninteger principal quantum numbers using Guseinov’s one-center expansion formulas and Löwdin-α radial function

摘要

In this work, by the use of Guseinov’s one-center expansion formulas and Löwdin-α radial function, the series expansion relations in molecular coordinate system are established for the two-center nuclear attraction integrals of noninteger n∗ Slater type orbitals in terms of basic two-center nuclear attraction integrals over integer n Slater functions. The Löwdin α-radial function convoluted with the Guseinov’s one-center expansion formulas is one of the most important ingredients for accurate and efficient implementation of electronic structure calculation methods regardless of Hartree–Fock–Roothaan (HFR) method. The proposed algorithm shows better performance in arbitrary quantum numbers, screening constants and location of orbitals leading to significantly reduced run times.