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

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.

Source: arXiv:2605.15121v1 - http://arxiv.org/abs/2605.15121v1 PDF: https://arxiv.org/pdf/2605.15121v1 Original Link: http://arxiv.org/abs/2605.15121v1