Evaluation of two-center overlap integrals using slater type orbitals in terms of bessel type orbitals
Journal of Mathematical Chemistry, cilt.37, sa.1, ss.27-35, 2005 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 37 Sayı: 1
- Basım Tarihi: 2005
- Doi Numarası: 10.1007/s10910-004-7661-5
- Dergi Adı: Journal of Mathematical Chemistry
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.27-35
- Anahtar Kelimeler: Bessel type orbital, Slater type orbital, two-center overlap integral
- Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır
Özet
Using the definition of STOs in terms of BTOs, we have presented analytical formula for two-center overlap integrals. The obtained formula contains generalized binomial coefficients and Mulliken integrals A k and B k. Taking into account the recent advances on the efficient calculation of Mulliken integrals (Harris, Int. J. Quantum Chem., 100 (2004) 142), we have obtained many more satisfactory results for two-center overlap integrals, for arbitrary quantum numbers, scaling parameters, and location of atomic orbitals.