Use of Combined Hartree-Fock-Roothaan Theory in Evaluation of Lowest States of K [Ar]4s^0 3d^1 and Cr+ [Ar]4s^0 3d^5 Isoelectronic Series Over Noninteger n-Slater Type Orbitals

TL;DR

This paper applies combined Hartree-Fock-Roothaan calculations using integer and noninteger n-Slater orbitals to evaluate the lowest energy states of isoelectronic series of potassium and chromium ions, providing comparative results and potential for heavy atom studies.

Contribution

It introduces a method using both integer and noninteger n-Slater orbitals in Hartree-Fock-Roothaan calculations for open shell systems, with results aligning well with existing data.

Findings

Orbital and total energies are in good agreement with literature.

Noninteger n-Slater orbitals improve accuracy for heavy atomic systems.

Results demonstrate the method's usefulness for relativistic and non-relativistic calculations.

Abstract

By the use of integer and 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 calculations for the orbital and total energies obtained from the use of minimal basis sets of integer- and noninteger n-Slater Type Orbitals are given in 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 are accurately and considerably can be useful in the application of non-relativistic and relativistic combined Hartree-Fock-Roothaan approach for heavy atomic systems.