Fast evaluation of molecular auxiliary functions A alpha and B-n by analytical relations


Guseinov I., Mamedov B.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.38, no.1, pp.21-26, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 1
  • Publication Date: 2005
  • Doi Number: 10.1007/s10910-005-4527-4
  • Title of Journal : JOURNAL OF MATHEMATICAL CHEMISTRY
  • Page Numbers: pp.21-26

Abstract

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.