One-range addition theorems for derivatives of Slater-type orbitals


Guseinov I.

JOURNAL OF MOLECULAR MODELING, vol.10, no.3, pp.212-215, 2004 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 10 Issue: 3
  • Publication Date: 2004
  • Doi Number: 10.1007/s00894-004-0188-7
  • Title of Journal : JOURNAL OF MOLECULAR MODELING
  • Page Numbers: pp.212-215

Abstract

Using addition theorems for STOs introduced by the author with the help of complete orthonormal sets of psi(alpha)-ETOs (Guseinov II (2003) J Mol Model 9:190-194), where alpha=1, 0, -1, -2, ..., a large number of one-range addition theorems for first and second derivatives of STOs are established. These addition theorems are especially useful for computation of multicenter-multielectron integrals over STOs that arise in the Hartree-Fock-Roothaan approximation and also in the Hylleraas function method, which play a significant role for the study of electronic structure and electron-nuclei interaction properties of atoms, molecules, and solids. The relationships obtained are valid for arbitrary quantum numbers, screening constants and location of STOs.