Fast evaluation of molecular auxiliary functions A alpha and B-n by analytical relations
JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.38, sa.1, ss.21-26, 2005 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 38 Sayı: 1
- Basım Tarihi: 2005
- Doi Numarası: 10.1007/s10910-005-4527-4
- Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.21-26
- Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır
Özet
Analytical relations through the initial values are derived for the molecular auxiliary functions A(alpha)(x) and B-n(x), where alpha = n + epsilon, 0 <= epsilon < 1 and n = 0, 1, 2,.... These relations are useful in the fast calculation of multicenter molecular integrals over integer and noninteger n Slater type orbitals. It is shown that the formulas obtained are numerically stable for all values of n, epsilon and x.