Evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbers

Ozdoan T., Orbay M.

International Journal of Quantum Chemistry, vol.87, no.1, pp.15-22, 2002 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 87 Issue: 1
  • Publication Date: 2002
  • Doi Number: 10.1002/qua.10052
  • Journal Name: International Journal of Quantum Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.15-22
  • Keywords: Noninteger principal quantum numbers, Nuclear attraction integrals, Overlap integrals, Slater-type orbitals
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

A general formula has been established for the expansion of the product of two normalized associated Legendre functions centered on the nuclei a and b. This formula has been utilized for the evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals (STOs) with integer and noninteger principal quantum numbers. The formulas given in this study for the evaluation of two-center overlap and nuclear attraction integrals show good rate of convergence and great numerical stability under wide range of quantum numbers, orbital exponents, and internuclear distances.