Calculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals


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Guseinov I. I. , Ertuerk M. , ŞAHİN E., Aksu H., Bagci A.

Journal of the Chinese Chemical Society, vol.55, no.2, pp.303-306, 2008 (Journal Indexed in SCI Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 55 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1002/jccs.200800045
  • Title of Journal : Journal of the Chinese Chemical Society
  • Page Numbers: pp.303-306

Abstract

Combined Hartree-Fock-Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s22s22pn (2 ≤ n ≤ 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling-projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.

Combined Hartree-Fock-Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s(2)2s(2)2p(n) (2 <= n <= 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling-projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.