Study of energy and some atomic properties for electronic shells at ground state of three electron systems by analysis hartree-fock-roothaan wavefunction

Abstract EN

Ground state energies and other properties of the atomic systems at open shell of three electron systems for N+4 and O+5 are given by Hartree-Fock-Roothan wavefunction published by Clementi and Roetti (see ref.41) (1974).

The radial expectation values for one electron (rm1) and for inter electrons(rm12) where m = (-2, -1, 0, 1, 2), repulsion energies (Vee), attraction energies (Ven), potential energies (V), kinetic energies (T), and Hartree-Fock energies are tabulated by using partitioning technique, wherever in this series there are three shells K-shell, KaLa-shell, KβLa-shell.

With analysis the one electron radial density function D (r1) and inter electron density function f (r12) for each shell.