Relativistic coupled cluster calculations of the electron affinity and ionization potentials of lawrencium

TL;DR

This paper uses relativistic coupled cluster calculations to accurately predict the ionization potentials and electron affinity of lawrencium, with results validated against experimental data for lutetium and lawrencium.

Contribution

It introduces high-precision relativistic coupled cluster calculations including basis set extrapolation and relativistic effects for lawrencium's properties.

Findings

Predicted ionization potentials closely match experimental data.

Calculated electron affinity of lawrencium with high accuracy.

Validated computational approach for heavy element properties.

Abstract

The calculations of the first and the second ionization potentials of lawrencium and lutetium and the electron affinity of lawrencium are performed within the relativistic coupled cluster framework. These results are corrected by including the contributions of extrapolation to the complete basis set limit and higher order contributions due to relativity and electron correlation. The excellent agreement between our predictions of the ionization potentials of Lu and Lr and experimental values supports the accuracy of our predictions of the second ionization potential and the electron affinity of Lr.