Collect. Czech. Chem. Commun.
2004, 69, 279-291
https://doi.org/10.1135/cccc20040279
Evaluation of Two-Center Overlap Integrals Over Slater-Type Orbitals Using Fourier Transform Convolution Theorem
Telhat Özdogan
Department of Physics, Education Faculty, Ondokuz Mayis University, 05189 Amasya, Turkey
Abstract
Analytical expressions are presented for two-center overlap integrals over Slater-type orbitals using Fourier transform convolution theorem. The efficiency of calculation of these expressions is compared with those of other methods and good rate of convergence and great numerical stability is obtained for wide range of quantum numbers, orbital exponents and internuclear distances.
Keywords: Overlap integrals; Slater-type orbitals; Fourier transform convolution theorem; STO; LCAO; Quantum chemistry.
References: 33 live references.
