Collect. Czech. Chem. Commun. 2004, 69, 279-291

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


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.