Impact of ligand (OH) deformation on LuOH${}^{+}$ rovibrational spectra

Abstract

Triatomic cation ${}^{175}$LuOH${}^{+}$, featuring near-degenerate, opposite-parity $l$-doublets, offers enhanced sensitivity to $\mathcal{P}$- and $\mathcal{T}$-violating interactions. We present \emph{ab initio} calculations of its electronic structure and rovibrational structure beyond the rigid-ligand approximation by explicitly including OH-ligand deformation together with bending and stretching motions. Potential-energy surfaces are computed at the relativistic coupled cluster level of theory. The nuclear Schrödinger equation in Jacobi coordinates is solved by means of a coupled-channel expansion. Ligand deformation reduces the bending frequency by a few percent and increases the $l$-doubling constant $q$, while the stretching frequencies and rotational constants remain largely unchanged. For the first excited bending level, we predict $\Delta E_{J=1}=2q\approx 24.9$--$26.4$ MHz. These results establish LuOH${}^{+}$ as a viable platform for precision searches for $\mathcal{C}\mathcal{P}$-violating physics via the electron electric dipole moment and the nuclear magnetic quadrupole moment.