Evaluation of Two-Center Overlap Integrals Using Slater Type Orbitals in Terms of Bessel Type Orbitals

Abstract

Using the definition of STOs in terms of BTOs, we have presented analytical formula for two-center overlap integrals. The obtained formula contains generalized binomial coefficients and Mulliken integrals A <inf>k</inf> and B <inf>k</inf>. Taking into account the recent advances on the efficient calculation of Mulliken integrals (Harris, Int. J. Quantum Chem., 100 (2004) 142), we have obtained many more satisfactory results for two-center overlap integrals, for arbitrary quantum numbers, scaling parameters, and location of atomic orbitals.