Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals


Guseinov I., Mamedov B.

THEORETICAL CHEMISTRY ACCOUNTS, cilt.108, ss.21-26, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 108 Konu: 1
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1007/s00214-002-0341-2
  • Dergi Adı: THEORETICAL CHEMISTRY ACCOUNTS
  • Sayfa Sayıları: ss.21-26

Özet

Multicenter integrals appearing in the Hartree-Fock-Roothaan equations for molecules are calculated using different kinds of series expansion formulas obtained from the expansions of integer and noninteger n Slater-type orbitals, in terms of V-exponential-type orbitals (where alpha = 1, 0, -1, -2,...) at a displaced center, that form complete orthonormal sets and are represented by linear combinations of integer n Slater-type orbitals. The convergence of these series is tested by calculating concrete cases. The accuracy of the results is quite high for quantum numbers, screening constants, and location of orbitals.