Semi-empirical dipole moment of carbon monoxide and line lists for all its isotopologues revisited

Meshkov, V.V.; Ermilov, A.Y.; Stolyarov, A.V.; Medvedev, E.S.; Ushakov, V.G.; Gordon, I.E.

Авторы: Meshkov Vladimir V., Ermilov Aleksander Yu, Stolyarov Andrey V., Medvedev Emile S., Ushakov Vladimir G., Gordon Iouli E.
Журнал: Journal of Quantitative Spectroscopy and Radiative Transfer
Том: 280
Номер: April
Год издания: 2022
Издательство: Pergamon Press Ltd.
Местоположение издательства: United Kingdom
Первая страница: 108090
DOI: 10.1016/j.jqsrt.2022.108090
Аннотация: The semi-empirical permanent electric dipole-moment function (DMF) for the ground state of the CO molecule has been reconstructed analytically in the entire range of the inter-nuclear distance by means of the simultaneous non-linear least-squares fitting (NLLSF) of the selected experimental intensities for the main CO isotopologue (including those with sub-percent uncertainties) and the ab initio permanent dipole moment. The ab initio DMFs were evaluated using single-reference coupled-cluster (SR-CCSD(T)) and multi-reference averaged coupled-pair functional (MR-ACPF) methods. The ab initio data were involved in the NLLSF procedure to propagate smoothly the semi-empirical DMF outside the local region covered by the experimental intensities for the lowest vibrational levels. The derived mass-invariant DMF possesses the physically correct asymptotic behavior in both the united-atom and dissociation limits as well as reproduces the vast majority of the measured intensities in bands within their experimental uncertainties. The resulting DMF and the mass-corrected potential-energy function of Meshkov et al. (2018) were used to upgrade line lists for all CO isotopologues in the wide range of vibrational and rotational quantum numbers, ( for the 0-0 and 1-0 bands). The predicted intensities are compared with their experimental counterparts, which were not involved in the present NLLSF, to highlight presumable random and systematic errors in the measured data; in particular, the intensities in the “abnormal” band of the CO isotopologue and some other bands of minor isotopologues should be revisited experimentally. The resultant line list should be considered superior to previous efforts in terms of accuracy.
Добавил в систему: Столяров Андрей Владиславович

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Semi-empirical dipole moment of carbon monoxide and line lists for all its isotopologues revisitedстатья Исследовательская статья

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