Tobias, R;
Furtenbacher, T;
Csaszar, AG;
Naumenko, OV;
Tennyson, J;
Flaud, J-M;
Kumar, P;
(2018)
Critical evaluation of measured rotational-vibrational transitions of four sulphur isotopologues of (SO2)-O-16.
Journal of Quantitative Spectroscopy and Radiative Transfer
, 208
pp. 152-163.
10.1016/j.jqsrt.2018.01.006.
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Abstract
A critical evaluation and validation of the complete set of previously published experimental rotational–vibrational line positions is reported for the four stable sulphur isotopologues of the semirigid SO2 molecule – i.e., 32S16O2, 33S16O2, 34S16O2, and 36S16O2. The experimentally measured, assigned, and labeled transitions are collated from 43 sources. The 32S16O2, 33S16O2, 34S16O2, and 36S16O2 datasets contain 40,269, 15,628, 31,080, and 31 lines, respectively. Of the datasets collated, only the extremely limited 36S16O2 dataset is not subjected to a detailed analysis. As part of a detailed analysis of the experimental spectroscopic networks corresponding to the ground electronic states of the 32S16O2, 33S16O2, and 34S16O2 isotopologues, the MARVEL (Measured Active Rotational–Vibrational Energy Levels) procedure is used to determine the rovibrational energy levels. The rovibrational levels and their vibrational parent and asymmetric-top quantum numbers are compared to ones obtained from accurate variational nuclear-motion computations as well as to results of carefully designed effective Hamiltonian models. The rovibrational energy levels of the three isotopologues having the same labels are also compared against each other to ensure self-consistency. This careful, multifaceted analysis gives rise to 15,130, 5852, and 10,893 validated rovibrational energy levels, with a typical accuracy of a few 0.0001 cm−1, for 32S16O2, 33S16O2, and 34S16O2, respectively. The extensive list of validated experimental lines and empirical (MARVEL) energy levels of the S16O2 isotopologues studied are deposited in the Supplementary Material of this article, as well as in the distributed information system ReSpecTh (http://respecth.hu).
| Type: | Article |
|---|---|
| Title: | Critical evaluation of measured rotational-vibrational transitions of four sulphur isotopologues of (SO2)-O-16 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jqsrt.2018.01.006 |
| Publisher version: | https://doi.org/10.1016/j.jqsrt.2018.01.006 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Physical Sciences, Technology, Optics, Spectroscopy, SO2, Experimental rovibrational transitions, Atmospheric physics, Energy levels, Spectrocopic networks, MARVEL, Spectroscopic bridges, Information system, Infrared and microwave spectra, Effective Hamiltonian models, High-Resolution Analysis, Potential-Energy Surfaces, IUPAC Critical-Evaluation, Centrifugal-Distortion Coefficients, Asymmetric-Top Molecules, Mass-Independent Fractionation, Emission Pumping Spectroscopy, Submillimeter-Wave Spectrum, Rovibrational Bound-States, Electronic Ground-State |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10047736 |
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