Calculations of P and T -odd interaction constants of alkaline-earth monofluorides using KRCI method

TL;DR

This paper presents ab initio relativistic calculations of P- and T-odd interaction constants in alkaline-earth monofluorides, providing theoretical data for fundamental symmetry violation studies.

Contribution

It introduces a KRCI method with quadruple zeta basis sets for accurate calculations of P- and T-odd constants in these molecules, improving upon previous semi-empirical and theoretical results.

Findings

Calculated interaction constants for alkaline-earth monofluorides

Comparison with existing semi-empirical and theoretical data

Enhanced accuracy of relativistic ab initio methods

Abstract

We have reported the results of ab initio calculations of parity- and time- reversal -odd interaction constants for the ground state of alkaline-earth monofluorides. The Kramers-restricted configuration interaction method limited to single and double excitations in conjunction with the quadruple zeta quality basis sets have been employed to perform these 4-component relativistic calculations. The results are compared with the existing semi-empirical and other theoretical results, wherever available.