Relativistic KRCI calculations of symmetry violating interaction constants for YbX (X: Cu, Ag and Au) molecules

TL;DR

This study calculates symmetry-violating interaction constants for YbX molecules using relativistic KRCI methods, providing new hyperfine structure data and comparing results with existing literature.

Contribution

It introduces relativistic KRCI calculations of parity and time-reversal violating constants for YbX molecules, including first-time hyperfine structure components.

Findings

Calculated parity and time-reversal interaction constants for YbX molecules.

Compared results with existing literature for validation.

Reported hyperfine structure constants for the first time.

Abstract

The present work reports the parity ($\mathcal{P}$)-odd and time-reversal ($\mathcal{T}$)-odd interaction constants for the ground electronic state, X$^2\Sigma^{+}_{1/2}$, of YbX, X: Cu, Ag and Au molecules. The reported results have been calculated using the Kramers-restricted configuration interaction method limited to single and double excitations, in conjunction with relativistic core-valence double-, triple-, and quadruple-zeta quality basis sets, within a four-component relativistic framework. The computed results for the symmetry violating properties have been compared with the available results in the literature. Further, the parallel and perpendicular components of the hyperfine structure constants for the constituent atoms in YbX molecules are reported here for the first time.