Calculation of two-center one-electron molecular integrals and their application to a real system

Kara M., Simsek M.

INTERNET JOURNAL OF CHEMISTRY, vol.7, no.3, 2004 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 7 Issue: 3
  • Publication Date: 2004
  • Journal Name: INTERNET JOURNAL OF CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Keywords: molecular integrals, Slater type orbital, hydrogen molecule ion, SLATER-TYPE ORBITALS, NUCLEAR-ATTRACTION INTEGRALS, OVERLAP INTEGRALS, RECURRENCE RELATIONS, TRANSLATION FORMULAS, AUXILIARY FUNCTIONS, BASIS-SETS, COMPUTATION, STOS, ALGORITHM
  • Ondokuz Mayıs University Affiliated: No

Abstract

Applying the algorithm [B.A. Mamedov, M. Kara, M. Orbay, Chinese Journal of Phys., 40, 283 (2002)] to H-2(+) molecule ion, we have calculated two-center one electron molecular integrals and the orbital exponents and lower-lying energies for varying inter-nuclear distances. Moreover, the equilibrium position of the simplest molecule ion, H-2(+), is obtained by SCF-HFR method. The obtained results were found to be in best agreement with the prior literature.