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 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 7 Issue: 3
  • Publication Date: 2004
  • Title of Journal : INTERNET JOURNAL OF CHEMISTRY

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.