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

0456530 - ÚOCHB 2016 RIV GB eng J - Článek v odborném periodiku
Owens, A. - Yurchenko, S. N. - Polyansky, O. L. - Ovsyannikov, R. I. - Thiel, W. - Špirko, Vladimír
Accurate prediction of H3O+ and D3O+ sensitivity coefficients to probe a variable proton-to-electron mass ratio.
Monthly Notices of the Royal Astronomical Society. Roč. 454, č. 3 (2015), s. 2292-2298. ISSN 0035-8711. E-ISSN 1365-2966
Institucionální podpora: RVO:61388963
Klíčová slova: molecular data * cosmological parameters * infrared * ISM * submillimetre: ISM
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 4.952, rok: 2015

The mass sensitivity of the vibration-rotation-inversion transitions of H-3 O-16(+), H-3 O-18(+), and D-3 O-16(+) 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 Delta vertical bar k vertical bar = 3 and Delta vertical bar k - l vertical bar = 3 transitions comprising the accidentally coinciding vertical bar J, K = 0, upsilon(2) = 0(+)> and vertical bar J, K = 3, upsilon(2) = 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.
Trvalý link: http://hdl.handle.net/11104/0257033