Journal of Molecular Structure: THEOCHEM, vol.503, no.3, pp.173-177, 2000 (SCI-Expanded)
Article / Article
Journal of Molecular Structure: THEOCHEM
Science Citation Index Expanded (SCI-EXPANDED), Scopus
Hartree-Fock-Roothaan equations, Nuclear-attraction integrals, Overlap integrals, Slater-type orbitals
Ondokuz Mayıs University Affiliated:
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.