Expansion formulae for two-center charge densities of integer and noninteger n generalized exponential type orbitals applied to evaluation of multicenter multielectron integrals


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.47, ss.384-390, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 47 Konu: 1
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1007/s10910-009-9578-5
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.384-390

Özet

The series expansion formulae in terms of complete orthonormal sets of I (alpha) -exponential type orbitals introduced by the author are derived for the two-center charge densities of integer and noninteger n generalized exponential functions. The expansion coefficients arising in these relations are the multicenter overlap integrals of three I (alpha) -functions. The charge density expansion formulae obtained are utilized for the evaluation of multicenter multielectron integrals appearing in the Hartree-Fock-Roothaan and explicitly correlated theories when the generalized exponential type orbitals are employed as basis functions.