Evaluation of the auxiliary function G(-ns)(q) using basic overlap integrals over Slater type orbitals


Guseinov I. I. , Mamedov B. A.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.44, ss.749-754, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 44 Konu: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1007/s10910-008-9349-8
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.749-754

Özet

This paper presents a computationally efficient formula in terms of basic overlap integrals over Slater type orbitals (STOs) for the evaluation of auxiliary function G(-ns)(q) which plays a central role in calculations of multicenter molecular integrals. The basic overlap integrals are calculated with the help of recurrence relations. The resulting simple analytical formula for the auxiliary function G(-ns)(q) (p(a), p, pt) is completely general for p(a) <= 1.2 and arbitrary values of parameters p and pt. The efficiency of calculation of auxiliary function G(-ns)(q) is compared with other method.