• 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

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/076/01/0109-0117

• # Keywords

Hartree–Fock–Roothaan equations; noninteger 𝑛-Slater type orbitals; open shell theory; isoelectronic series.

• # 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 $K[Ar]4s^0 3d^1 ({}^2D) (Z = 19–30)$ 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.

• # Author Affiliations

1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey

• # Pramana – Journal of Physics

Volume 94, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019