Cartesian expressions for surface and regular solid spherical harmonics using binomial coefficients and its use in the evaluation of multicenter integrals

Özdoǧan T., Orbay M.

Czechoslovak Journal of Physics, vol.52, no.12, pp.1297-1302, 2002 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 52 Issue: 12
  • Publication Date: 2002
  • Doi Number: 10.1023/a:1021863409989
  • Journal Name: Czechoslovak Journal of Physics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1297-1302
  • Keywords: Multicenter integrals, Regular solid spherical harmonics, Surface spherical harmonics
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

In this study, we present cartesian expressions for surface and regular solid spherical harmonics using binomial coefficients. The obtained results are useful for the calculation of multicenter molecular integrals over Slater type orbitals, especially for large values of quantum numbers. The main advantage of presented formulae in the evaluation of multicenter integrals is discussed.