Use of Noninteger n-Slater Type Orbitals in Combined Hartree-Fock-Roothaan Theory for Calculation of Isoelectronic Series of Atoms Be to Ne

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