Use of combined Hartree–Fock–Roothaan theory in evaluation of lowest states of K[Ar]4s 03d 1 and Cr + [Ar]4s 03d 5 isoelectronic series over noninteger n-Slater type orbitals

Abstract

By using noninteger n-Slater type orbitals in combined Hartree-Fock-Roothaan method, self-consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell systems K[Ar]4s 0 3d 1 ( 2 D) (Z = 19-30) and Cr + [Ar]4s 0 3d 5 ( 6 S) (Z = 24-30). The results of the calculations for the orbital and total energies obtained by using minimal basis-sets of noninteger n-Slater type orbitals are given in the tables. The results are compared with the extended-basis Hartree-Fock computations. The orbital and total energies are in good agreement with those presented in the literature. The results can be useful in the study of various properties of heavy atomic systems when the combined Hartree-Fock-Roothaan approach is employed.

Israfil I. Guseinov: A pioneer of the quantum theory of atomic, molecular, and nuclear systems*

“…The ground state calculations in the combined Hartree–Fock–Roothaan (CHFR) approach have been performed for the neutral and the cationic members of the isoelectronic series of atoms using noninteger n ‐STOs ( ‐NISTOs). In Refs.…”