Spectroscopic and Electric Properties of the TaO⁺ Molecule Ion for the Search of New Physics: A Platform for Identification and State Control

Abstract

The TaO⁺ cation is an attractive molecular species to search for parity- and time-reversal-violating interactions, in particular of hadronic origin. For the spectroscopic detection and preparation of TaO⁺ cation in a desired state detailed knowledge of spectroscopic and electric properties in excited states is essential information. In this work we present spectroscopy constants for TaO⁺ in the electronic ground and 29 excited states calculated with relativistic configuration interaction theory. The equilibrium bond lengths (We), harmonic vibrational frequencies (Re), transition dipole moments (TDM), vertical excitation energies and static molecular dipole moments (PDM) are summarized. We include a detailed characterization of all electronic states in terms of their spinor occupations. This work supports the realization of experiments using TaO⁺ ions to search for new physics beyond the standard model of elementary particles.