Fast evaluation of molecular auxiliary functions A? and Bn by analytical relations
[ X ]
Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
molecular auxiliary functions, Slater type orbitals, overlap integrals, multicenter integrals
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
38
Sayı
1











