Use of Cartesian coordinates in evaluation of multicenter multielectron integrals over slater type orbitals and their derivatives


Guseinov I. I.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.43, ss.427-434, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 43 Konu: 2
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1007/s10910-006-9205-7
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.427-434

Özet

Using addition theorems for interaction potentials and Slater type orbitals (STOs) obtained by the author, and the Cartesian expressions through the binomial coefficients for complex and real regular solid spherical harmonics (RSSH) and their derivatives presented in this study, the series expansion formulas for multicenter multielectron integrals of arbitrary Coulomb and Yukawa like central and noncentral interaction potentials and their first and second derivatives in Cartesian coordinates were established. These relations are useful for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules, and solids by Hartree-Fock-Roothaan and correlated theories. The formulas obtained are valid for arbitrary principal quantum numbers, screening constants and locations of STOs.