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, cilt.55, ss.303-306, 2008 (SCI Expanded İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 55 Konu: 2
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1002/jccs.200800045
  • Dergi Adı: Journal of the Chinese Chemical Society
  • Sayfa Sayıları: ss.303-306

Özet

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.

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.