Calculations of isoelectronic series of He using noninteger n-Slater type orbitals in single and double zeta approximations


Creative Commons License

Guseinov israfil G. i. , Ertoerk Murat E. M. , Sahin Ercan S. E. , Aksu Hueseyin A. H.

Chinese Journal of Chemistry, cilt.26, ss.213-215, 2008 (SCI Expanded İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 26 Konu: 1
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1002/cjoc.200890026
  • Dergi Adı: Chinese Journal of Chemistry
  • Sayfa Sayıları: ss.213-215

Özet

Using integer and noninteger n-Slater type orbitals in single- and double-zeta approximations, the Hartree-Fock-Roothaan calculations were performed for the ground states of first ten cationic members of the isoelectronic series of He atom. All the noninteger parameters and orbital exponents were fully optimized. In the case of noninteger n-Slater type orbitals in double zeta basis sets, the results of calculations obtained are more close to the numerical Hatree-Fock values and the average deviations of our ground state energies do not exceed 2 x 10(-6) hartrees of their numerical results.

Using integer and noninteger n-Slater type orbitals in single- and double-zeta approximations, the Hartree-Fock-Roothaan calculations were performed for the ground states of first ten cationic members of the isoelectronic series of He atom. All the noninteger parameters and orbital exponents were fully optimized. In the case of noninteger n-Slater type orbitals in double zeta basis sets, the results of calculations obtained are more close to the numerical Hatree-Fock values and the average deviations of our ground state energies do not exceed 2×10−6 hartrees of their numerical results.