Evaluation of two- and three-center overlap integrals over complete orthonormal sets of Psi(alpha)-ETOs using their addition theorems


Guseinov I.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.38, ss.489-493, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 38 Konu: 4
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1007/s10910-004-6902-y
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.489-493

Özet

With the help of addition theorems for complete orthonormal sets of Psi(alpha)-ETOs in momentum space (alpha = 1,0,-1,-2,...) introduced by the author, the general expansion formulas are established for the two- and three-center overlap integrals occurring when Hartree-Fock-Roothaan and explicitly correlated methods, respectively, are employed. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of Psi(alpha)supercript stop-ETOs.