Fast evaluation of molecular auxiliary functions A? and Bn by analytical relations

[ X ]

Tarih

2005

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

Künye