Relativistic ab initio calculations of the P-odd interaction constant W_A in diatomic molecules

TL;DR

This paper reports relativistic ab initio calculations of the P-odd interaction constant W_A in various diatomic molecules, highlighting significant enhancements in group-12 halides to aid nuclear anapole moment measurements.

Contribution

It provides the first comprehensive relativistic ab initio calculations of W_A for a range of diatomic molecules, including corrections for core polarization effects.

Findings

Strong enhancement of W_A in group-12 diatomic halides

Relativistic calculations using Dirac-Hartree-Fock and DFT methods

Results aid future nuclear anapole moment experiments

Abstract

We present ab initio calculations of the $W_A$ parameter of the P-odd spin-rotational Hamiltonian for a variety of diatomic molecules, including the group--2 and --12 halides. The results were obtained by relativistic Dirac--Hartree--Fock and density functional theory approaches, and corrected for core polarization effects. Strong enhancement of $W_A$ is found for the group--12 diatomic halides, which should be helpful in future determination of the nuclear anapole moment.