Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals

Guseinov, II; Mamedov, BA; Aydin, R

doi:10.1016/s0166-1280(99)00285-7

Computation of molecular integrals over Slater-type orbitals. IV. Calculation of multicenter electron-repulsion integrals using recurrence relations for overlap integrals

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Guseinov I., Mamedov B., Aydin R.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.503, no.3, pp.179-188, 2000 (SCI-Expanded)

Publication Type: Article / Article
Volume: 503 Issue: 3
Publication Date: 2000
Doi Number: 10.1016/s0166-1280(99)00285-7
Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Page Numbers: pp.179-188
Çanakkale Onsekiz Mart University Affiliated: No

Abstract

Using formulas given by one of the authors [I.I. Guseinov, J. Mel. Struct. (Theochem) 417 (1997) 117], the multicenter electron-repulsion integrals with the arbitrary location and screening constants of Slater-type orbitals (STOs) are calculated for extremely large quantum numbers. Accuracy of the results is quite high for quantum numbers n, l and m of STOs. (C) 2000 Elsevier Science B.V. All rights reserved.