Journal of Molecular Structure: THEOCHEM, vol.544, no.1-3, pp.69-77, 2001 (SCI-Expanded)
Article / Article
Journal of Molecular Structure: THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Overlap integral, Recurrence relation, Slater-type orbitals
Ondokuz Mayıs University Affiliated:
The aim of this study is to present a new algorithm and analytical formulae for calculation of overlap integrals with the same screening parameters over Slater-type orbitals based on recurrence relations for the basic coefficient Gnlm,n′l′m′NLM. By using these integrals we have subsequently calculated overlap integrals for the values of principal quantum numbers up to 55 and for arbitrary values of parameters p and t. © 2001 Elsevier Science B.V.