$\mathcal{P}$,$\mathcal{T}$-odd effects for RaOH molecule in the excited vibrational state

TL;DR

This study calculates the rovibrational wave functions of RaOH in excited states to evaluate $ ext{P,T}$-odd effects, highlighting the molecule's potential for detecting fundamental symmetry violations in experiments.

Contribution

It introduces a method to compute rovibrational states of RaOH considering relativistic effects, providing new insights into $ ext{P,T}$-odd parameters relevant for experimental searches.

Findings

Calculated $E_{ m eff}$ and $E_s$ parameters for RaOH.

Obtained rovibrational wave functions in excited vibrational states.

Determined $l$-doubling values for the molecule.

Abstract

Triatomic molecule RaOH combines the advantages of laser-coolability and the spectrum with close opposite-parity doublets. This makes it a promising candidate for experimental study of the $\mathcal{P}$,$\mathcal{T}$-violation. Previous studies concentrated on the calculations for different geometries without the averaging over the rovibrational wave function and stressed the possibility that the dependence of the $\mathcal{P}$, $\mathcal{T}$ parameters on the bond angle may significantly alter the observed value. We obtain the rovibrational wave functions of RaOH in the ground electronic state and excited vibrational state using the close-coupled equations derived from the adiabatic Hamiltonian. The potential surface is constructed based on the two-component relativistic CCSD(T) computation employing the generalized relativistic effective core potential (GRECP) for the Radium atom. The averaged values of the parameters $E_{\rm eff}$ and $E_s$ describing the sensitivity of the system to the electron electric dipole moment and the scalar-pseudoscalar nucleon-electron interaction are calculated and the value of $l$-doubling is obtained.