EVALUATIONS OF FOUR-CENTER ELECTRONIC REPULSION INTEGRALS USING 1s SLATER ATOMIC ORBITALS

CARMINA ALTURRIA LANZARDO; JORGE PÉREZ; JUAN CESCO

Metz

Conferencia; Molecular Electronic Structure 2018; 2018

Université de Lorraine

This work shows approximate evaluations of four-center electronic repulsion integrals, using 1s Slater orbitals. In references [1, 2] the corresponding series expansions for the approximants, have the property that the first term is always the dominant one [2]. In this work it is introduced a new series expansion which has the same mentioned property with respect of the first term. A systematic use of rational approximants [3] for both series, are presented. This procedure makes it possible that the improper integral be obtained analytically, i.e. the complex plane integration technique is used explicitly. A set of pertinent examples are introduced and analyzed in detail. [1] J. E. Pérez, J. C. Cesco, O. E. Taurian, F. S. Ortiz, A. E. Rosso, C. C. Denner, G. O. Giubergia. International Journal of Quantum Chemistry. Vol. 99, 70-79 (2004).[2] J. E. Pérez, J. C. Cesco, O. E. Taurian, F. S. Ortiz, A. E. Rosso, C. C. Denner, G. O. Giubergia. International Journal of Quantum Chemistry, Vol. 102, 1056 (2005).[3] J. C. Cesco, J. E. Pérez, C. C. Denner, G. O. Giubergia, A. E. Rosso. Applied Numerical Mathematics, Vol. 55, 173 (2005).