Computation of molecular integrals over Slater-type orbitals. III. Calculation of multicenter nuclear-attraction integrals using recurrence relations for overlap integrals

Guseinov, II; Aydin, R; Mamedov, BA

doi:10.1016/s0166-1280(99)00284-5

Computation of molecular integrals over Slater-type orbitals. III. Calculation of multicenter nuclear-attraction integrals using recurrence relations for overlap integrals

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Guseinov I., Aydin R., Mamedov B.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.503, no.3, pp.173-177, 2000 (SCI-Expanded)

Publication Type: Article / Article
Volume: 503 Issue: 3
Publication Date: 2000
Doi Number: 10.1016/s0166-1280(99)00284-5
Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.173-177
Çanakkale Onsekiz Mart University Affiliated: No

Abstract

Using recurrence relations for basic overlap integrals two- and three-center nuclear-attraction integrals are calculated for extremely large quantum numbers. The accuracy of the results is quite high for the principal quantum numbers of Slater functions and for the arbitrary values of internuclear distances and screening constants of atomic orbitals. (C) 2000 Elsevier Science B.V, All rights reserved.