Computation of multicenter overlap integrals with Slater-type orbitals using psi(alpha)-ETOs.

J Mol Model

Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey.

Published: October 2003

Multicenter overlap integrals appearing in the evaluation of multicenter-multielectron integrals of central and noncentral interaction potentials are calculated using complete orthonormal sets of psi(alpha)-ETOs (alpha=1, 0, -1, -2,...). The final results are expressed in terms of two-center overlap integrals between STOs. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of STOs.

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http://dx.doi.org/10.1007/s00894-003-0151-zDOI Listing

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