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

Abstract

AbstractThe 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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009