Unified analytical treatment of multicenter multielectron integrals of central and noncentral interaction potentials over Slater orbitals using Psi(alpha)-ETOs


Guseinov I.

JOURNAL OF CHEMICAL PHYSICS, cilt.119, ss.4614-4619, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 119 Konu: 9
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1063/1.1594715
  • Dergi Adı: JOURNAL OF CHEMICAL PHYSICS
  • Sayfa Sayıları: ss.4614-4619

Özet

Using expansion formulas for the translation of Slater-type orbitals (STOs) obtained with the help of complete orthonormal sets of Psi(alpha)-exponential type orbitals the addition theorems for STOs and interaction potentials are established. These addition theorems enable us to evaluate the multicenter t-electron integrals which arise in the solution of N-electron atomic and molecular problem (2less than or equal totless than or equal toN) when a Hylleraas approximation is employed in Hartree-Fock-Roothaan theory. The relationships obtained are valid for the arbitrary location, quantum numbers, and screening constants of STOs. (C) 2003 American Institute of Physics.