Rovibrational structure and electric dipole moments of the AcOCH$_3$+ ion

TL;DR

This study investigates the rovibrational spectrum and electric dipole moments of the AcOCH$_3$+ ion using advanced relativistic and coupled channel computational methods, relevant for precision measurements.

Contribution

It provides detailed rovibrational spectra and dipole moments of AcOCH$_3$+ using relativistic coupled cluster and coupled channel techniques, including anharmonic effects.

Findings

Computed vibrational frequencies of AcOCH$_3$+

Calculated electric dipole moments for rovibrational states

Demonstrated potential for laser cooling and fundamental symmetry tests

Abstract

The possibility of laser cooling and the presence of closely spaced rovibrational doublets make polyatomic molecules an attractive platform for the $\mathcal{P}$, $\mathcal{T}$-violation searches. We study the spectrum of the lowest rovibrational state of the AcOCH$_3+$ symmetric top molecule. The electronic structure full-electron computation was performed within a relativistic coupled cluster method with double and perturbative triple excitations. The rovibrational wavefunctions are obtained using a coupled channel technique, taking into account all rovibrational effects and anharmonicities of the potential. As a result, the vibrational frequencies, as well as the values of the electric dipole moments for the rovibrational states, were computed.