Application of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals


Guseinov I. I. , Erturk M.

MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, vol.61, no.3, pp.603-613, 2009 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 61 Issue: 3
  • Publication Date: 2009
  • Title of Journal : MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY
  • Page Numbers: pp.603-613

Abstract

We investigate the efficiency of noninteger n-generalized exponential type orbitals in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s(0)3d(1) (2D) and Cr+ [Ar]4s(0) 3d(5) (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. All of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitals in atomic electronic structure calculations gives the superior agreement with numerical Hartree-Fock calculations. The minimum energy error, which is 0.00204432 Hartree, is observed for the neutral Be atom with respect to corresponding numerical Hartree-Fock result.