On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions Q(nn)(q)' and G(-nn)(q)'


Guseinov I., Mamedov B.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, cilt.86, ss.440-449, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 86 Konu: 5
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1002/qua.10045
  • Dergi Adı: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Sayfa Sayıları: ss.440-449

Özet

The auxiliary functions Q(nn)(q), (p,pt) and G(-nn)(q), (p(a),p,pt) which are used in our previous paper [Guseinov, I. I.; Mamedov, B. A. Int J Quantum Chem 2001, 81, 117] for the computation of multicenter electron-repulsion integrals over Slater-type orbitals (STOs) are discussed in detail, and the method is given for their numerical computation. The present method is suitable for all values of the parameters p(a),p, and pt. Three- and four-center electron-repulsion integrals are calculated for extremely large quantum numbers using relations for auxiliary functions obtained in this paper. (C) 2002 John Wiley Sons, Inc.