Calculation of two-center one-electron molecular integrals and their application to a real system
INTERNET JOURNAL OF CHEMISTRY, cilt.7, sa.3, 2004 (SCI-Expanded)
- 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)
- Anahtar Kelimeler: 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 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.