Relativistic coupled-cluster calculations of $^{20}$Ne, $^{40}$Ar, $^{84}$Kr and $^{129}$Xe: correlation energies and dipole polarizabilities

TL;DR

This paper presents relativistic coupled-cluster calculations of correlation energies and dipole polarizabilities for inert gas atoms Ne, Ar, Kr, and Xe, advancing precision in atomic property predictions.

Contribution

It introduces a systematic relativistic coupled-cluster approach with perturbative triples for accurate atomic property calculations.

Findings

Accurate correlation energies for Ne, Ar, Kr, Xe

Calculated dipole polarizabilities of ground states

Implemented perturbative triples in coupled-cluster calculations

Abstract

We have carried out a detailed and systematic study of the correlation energies of inert gas atoms Ne, Ar, Kr and Xe using relativistic many-body perturbation theory and relativistic coupled-cluster theory. In the relativistic coupled-cluster calculations, we implement perturbative triples and include these in the correlation energy calculations. We then calculate the dipole polarizability of the ground states using perturbed coupled-cluster theory.