2015/10/12 by A. Owens, Alec Owens, Sergei N. Yurchenko +7 · 12 citations
Earth and Planetary Sciences · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Astrophysics #Astrophysics and Star Formation Studies #Atmospheric Ozone and Climate #Atomic and Molecular Physics #Atomic physics #Dipole #Electron #Mass ratio #Molecule #Nuclear physics #Physics #Proton #Quantum mechanics #astro-ph.CO #astro-ph.GA
paper · pdf · doi:10.1093/mnras/stv2023
published in Monthly Notices of the Royal Astronomical Society 454(3), 2292-2298 (Oxford University Press)
openalex publication_date 2015/10/12 · openalex created_date 2016/06/24 · arxiv created 2018/08/16 · arxiv updated 2018/08/17 · openalex updated_date 2026/08/05
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.