Computation of three-center overlap integrals over noninteger n Slater type orbitals using Psi(alpha)-ETO


Cuseinov I. I. , Mamedov B. A.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, cilt.6, ss.641-646, 2007 (SCI İndekslerine Giren Dergi) identifier

  • Cilt numarası: 6 Konu: 3
  • Basım Tarihi: 2007
  • Dergi Adı: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
  • Sayfa Sayıları: ss.641-646

Özet

Using complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi alpha-ETO, alpha = 1.0,-1,-2....), the three-center overlap integrals over noninteger n STO (NISTO) appearing in the evaluation of multicenter-multielectron integrals of central and non-central interaction potentials are calculated. The final results are expressed in terms of one- or two-center overlap integrals between NISTO and integer n STO (ISTO). The formulas obtained are valid for arbitrary noninteger principal quantum numbers, screening parameters, and location of NSTO.