A robust dipole moment of carbon monoxide (CO) is a permanent puzzle for both spectroscopic and ab initio studies

Meshkov, V.V.; Pazyuk, E.A.; Stolyarov, A.V.

Авторы: Meshkov Vladimir V., Pazyuk Elena A., Stolyarov Andrey V.
Журнал: Molecular Physics
Год издания: 2024
Издательство: Taylor & Francis
Местоположение издательства: United Kingdom
DOI: 10.1080/00268976.2024.2429740
Аннотация: The asymptotically correct semi-empirical dipole moment function (DMF) for the ground X1 + stateof the CO molecule was redetermined in an analytical form for the entire range of interatomic dis-tances r ∈ [0, +∞] by a global least-squared fitting both experimental intensities and ab initio data.The region r ∈ [0.8, 1.9] Å that is governed exclusively by the empirical data was broadened byadding experimental relative intensity ratios measured in the emission from high vibrational levels v.Absolute absorption intensities recently obtained for very high 7-0 overtone and accompanied sub-percent measurements for 3-0 band were also included in the fitting procedure. The present DMFreproduces a vast majority of the experimental intensities up to v ≤ 38 within accuracy of measure-ments, except ‘abnormally’ sensitive 5-0 band, and systematically overestimates the most previousab initio and semi-empirical functions at r ≥ 1.5 Å . Possible reasons of the observed discrepancies arethroughout discussed. The resulting DMF can be used, along with mass-invariant interatomic poten-tial, to upgrade rovibrational line lists for any isotopologues of the CO molecule up to the dissociationthreshold. The corresponding FORTRAN subroutine is provided.
Добавил в систему: Столяров Андрей Владиславович

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A robust dipole moment of carbon monoxide (CO) is a permanent puzzle for both spectroscopic and ab initio studiesстатья

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