Accurate prediction of H₃O⁺ and D₃O⁺ sensitivity coefficients to probe a variable proton-to-electron mass ratio

The mass sensitivity of the vibration–rotation–inversion transitions of H316O+, H318O+, and D316O+ is investigated variationally using the nuclear motion program TROVE (Yurchenko, Thiel & Jensen). The calculations utilize new high-level ab initio potential energy and dipole moment surfaces. Along with the mass dependence, frequency data and Einstein A coefficients are computed for all transitions probed. Particular attention is paid to the Δ|k| = 3 and Δ|k − l| = 3 transitions comprising the accidentally coinciding |J, K = 0, v2 = 0+〉 and |J, K = 3, v2 = 0−〉 rotation–inversion energy levels. The newly computed probes exhibit sensitivities comparable to their ammonia and methanol counterparts, thus demonstrating their potential for testing the cosmological stability of the proton-to-electron mass ratio. The theoretical TROVE results are in close agreement with sensitivities obtained using the non-rigid and rigid inverter approximate models, confirming that the ab initio theory used in the present study is adequate