Use of noninteger n-Slater type orbitals in combined Hartree-Fock-Roothaan theory for calculation of isoelectronic series of atoms Be to Ne

Guseinov I. I., Ertuerk M.

International Journal of Quantum Chemistry, vol.109, no.2, pp.176-184, 2009 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 109 Issue: 2
  • Publication Date: 2009
  • Doi Number: 10.1002/qua.21760
  • Journal Name: International Journal of Quantum Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.176-184
  • Keywords: noninteger n-Slater type orbitals, combined Hartree-Fock-Roothaan equations, isoelectronic series, orbital exponent, PRINCIPAL QUANTUM NUMBERS, BASIS-SETS, OPEN-SHELLS, WAVE-FUNCTIONS, EFFICIENCY, INCREASE, SYSTEMS, STATES, EQUATIONS, ENERGIES
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

The ground state calculations in the combined Hartree-Fock-Roothaan approach are performed for the neutral and the first 20 cationic members of the isoelectronic series of atoms from Be to Ne using noninteger n-Slater type orbitals. For the total energies obtained, only a small deviation has been found. At the same time, the size of the present noninteger n-Slater type orbitals is smaller than that of the usual extended integer n-Slater functions in literature. All of the nonlinear parameters are fully optimized. The relationship between optimized parameters and atomic number Z is also investigated. For each atom, the total energies are given in tables. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 176-184, 2009