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

Kara M., Simsek M.

INTERNET JOURNAL OF CHEMISTRY, cilt.7, sa.3, 2004 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 7 Sayı: 3
  • Basım Tarihi: 2004
  • Dergi Adı: INTERNET JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Gazi Üniversitesi Adresli: Hayır

Özet

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.