Expansion formulae for two-center integer and noninteger n STO charge densities and their use in evaluation of multi-center integrals
JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.42, sa.3, ss.415-422, 2007 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 42 Sayı: 3
- Basım Tarihi: 2007
- Doi Numarası: 10.1007/s10910-006-9111-z
- Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.415-422
- Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır
Özet
Using complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs, alpha =1, 0, -1, -2, ...) introduced by the author, the series expansion formulae are derived for the two-center integer and noninteger n STO (ISTO and NISTO) charge densities in terms of integer n STOs at a third center. The expansion coefficients occurring in these relations are presented through the two-center overlap integrals between STOs with integer and noninteger principal quantum numbers. The general formulae obtained for the STO charge densities are utilized for the evaluation of two-center Coulomb and hybrid integrals of NISTOs appearing in the Hartee-Fock-Roothaan approximation. The final results are expressed in terms of both the overlap integrals and the one-center basic integrals over integer n STOs. It should be noted that the result for the multi-center multielectron integrals with two-center noninteger n STO charge densities presented in this paper were not appeared in our past publications.