Evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbers
International Journal of Quantum Chemistry, cilt.87, sa.1, ss.15-22, 2002 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 87 Sayı: 1
- Basım Tarihi: 2002
- Doi Numarası: 10.1002/qua.10052
- Dergi Adı: International Journal of Quantum Chemistry
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.15-22
- Anahtar Kelimeler: Noninteger principal quantum numbers, Nuclear attraction integrals, Overlap integrals, Slater-type orbitals
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
A general formula has been established for the expansion of the product of two normalized associated Legendre functions centered on the nuclei a and b. This formula has been utilized for the evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals (STOs) with integer and noninteger principal quantum numbers. The formulas given in this study for the evaluation of two-center overlap and nuclear attraction integrals show good rate of convergence and great numerical stability under wide range of quantum numbers, orbital exponents, and internuclear distances.