Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals


Guseinov I., Mamedov B.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.37, ss.353-364, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 37 Konu: 4
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1007/s10910-004-1102-3
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.353-364

Özet

With the help of complete orthonormal sets of psi(alpha) - ETOs, where alpha = 1, 0,- 1,- 2,... a large number of series expansion formulas for the multicenter electronic attraction ( EA), electric field ( EF) and electric field gradient ( EFG) integrals of integer and noninteger n Slater type orbitals ( ISTOs and NISTOs) is established through the overlap integrals with the same screening constants and the new central and noncentral interaction potentials depending on the coordinates of the nuclei of a molecule are introduced. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of ISTOs and NISTOs.