On the computation of molecular auxiliary functions An and Bn

Guseinov I., Mamedov B., Kara M. N., Orbay M.

Pramana - Journal of Physics, vol.56, no.5, pp.691-696, 2001 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 56 Issue: 5
  • Publication Date: 2001
  • Doi Number: 10.1007/s12043-001-0093-x
  • Journal Name: Pramana - Journal of Physics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.691-696
  • Keywords: Auxiliary functions, Overlap integrals
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

The computation of molecular auxiliary functions was analyzed in the Hartree-Fock-Roothaan (HFR) approximation for moleculeswere analyzed. Ewarld's lattice theory, electromagnetic stopping theory, and other approximate methods were also evaluated. The coefficients of the translation formulas which are two-center overlap integral quantum members of infinite series were presented. It was shown that the overlap integral can be computed for large quantum numbers using auxiliary functions.