Evaluation of One-Electron Molecular Integrals Over Complete Orthonormal Sets of Psi(alpha) -ETO Using Auxiliary Functions


Guseinov I. I. , Sahin E.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, vol.110, no.10, pp.1803-1808, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 110 Issue: 10
  • Publication Date: 2010
  • Doi Number: 10.1002/qua.22369
  • Title of Journal : INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
  • Page Numbers: pp.1803-1808

Abstract

By the use of expansion and one-range addition theorems, the one-electron molecular integrals over complete orthonormal sets of Psi(alpha) -exponential type orbitals arising in Hartree-Fock-Roothaan equations for molecules are evaluated. These integrals are expressed through the auxiliary functions in ellipsoidal coordinates. The comparison is made using Slater-, Coulomb-Sturmian-, and Lambda-type basis functions. Computation results are in good agreement with those obtained in the literature. The relationships obtained are valid for the arbitrary quantum numbers, screening constants, and location of orbitals. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 1803-1808, 2010