A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems

TL;DR

This study uses a relativistic EOMCC method to accurately calculate ionization potentials of He and Be isoelectronic systems, revealing how these properties vary with ionic charge and comparing results with NIST data.

Contribution

It introduces a relativistic EOMCC approach for calculating ionization potentials in He and Be isoelectronic sequences and analyzes the effects of electron correlation and ionic charge.

Findings

EOMCC results agree well with NIST data.

Ionization potentials follow parabolic trends with ionic charge.

Comparison of IP and DIP trends across systems.

Abstract

We employ four-component spinor relativistic equation-of-motion coupled-cluster (EOMCC) method within the single- and double- excitation approximation to calculate the single ionization potentials (IPs) and double ionization potentials (DIPs) of the He and Be isoelectronic sequences up to Ne. The obtained results are compared with the available results from the National Institute of Standards and Technology (NIST) database to test the performance of the EOMCC method. We also present intermediate results at different level of approximations in the EOMCC framework to gain insight of the effect of electron correlation. Furthermore, we investigate the dependence of the IPs and DIPs of these ions on the ionic charge and observe that these follow parabolic trends. Comparison between the trends of IPs and DIPs in both the classes of considered systems are categorically demonstrated.