Impact of the ligand deformation on the $\mathcal{P}$,$\mathcal{T}$-violation effects in the YbOH molecule

TL;DR

This study investigates how ligand deformation affects the $ ext{P}$,$ ext{T}$-violation effects in YbOH, enhancing understanding of molecular properties relevant for new physics searches.

Contribution

It introduces the consideration of ligand deformation as an additional degree of freedom in calculating $l$-doubling for YbOH, improving the accuracy of sensitivity predictions.

Findings

Ligand deformation significantly influences $l$-doubling values.

Inclusion of ligand flexibility refines predictions of $ ext{P}$,$ ext{T}$-odd effects.

Enhanced model aids in optimizing molecules for fundamental symmetry tests.

Abstract

The ytterbium monohydroxide is a promising molecule for a new physics searches. It is well known that levels of the opposite parity, separated by the energy split, so-called $l$-doublets, define the experimental electric field strength required for the molecule polarization. In addition, in our previous paper [Phys.Rev. A 105, L050801 (2022)] we have shown that the value of $l$-doubling directly influences the sensitivity of linear triatomic molecules to the $\mathcal{P}$,$\mathcal{T}$-odd effects. In our work [The JCP 155, 164301 (2021)] we have calculated the value of $l$-doubling for the YbOH molecule with approximation of fixed O-H bond length. Accounting the importance of this property, in the present study we consider the additional degree of freedom corresponding to the ligand (OH) deformation.