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

J Mol Model. 2004 Jun;10(3):212-5. doi: 10.1007/s00894-004-0188-7. Epub 2004 Mar 17.

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.

MeSH terms

  • Algorithms
  • Electrons
  • Models, Biological
  • Models, Molecular
  • Models, Statistical
  • Models, Theoretical*
  • Molecular Conformation*
  • Molecular Structure
  • Software