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Synthesis of ab initio and effective Hamiltonian line lists for ozone

Abstract : A synthetic line list for the ozone molecule is presented. Variational calculation using the semi-empirical potential energy surface (PES) and ab initio dipole moment surface (DMS) produce very accurate values of line intensities, but give line positions far away from their experimental values. Furthermore assignment of approximate rotational and vibrational quantum numbers are missing from variationally calculated line list. Effective Hamiltonian calculations are complimentary to ab initio line lists in these properties giving excellent value of line positions, close to experimental ones, and a full set of quantum numbers assignment. The synthesis of both these qualities in one line list is highly desirable. Here a synthetic line list for O is presented. The method of corrections of distorted intensities in variational linelist with ab initio DMS due to the artificial intensity stealing is developed and applied. Comparison of the synthetic line list with all major published line lists and available experimental data is given. The calculated line intensities agree to within experimental error for most bands for which accurate measurements are available.
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https://hal.sorbonne-universite.fr/hal-03258734
Contributor : Gestionnaire Hal-Su <>
Submitted on : Friday, June 11, 2021 - 5:36:55 PM
Last modification on : Tuesday, July 13, 2021 - 3:27:34 AM

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David Jacquemart, Vladimir Yu. Makhnev, Nikolai Zobov, Jonathan Tennyson, Oleg Polyansky. Synthesis of ab initio and effective Hamiltonian line lists for ozone. Journal of Quantitative Spectroscopy and Radiative Transfer, Elsevier, 2021, 269, pp.107651. ⟨10.1016/j.jqsrt.2021.107651⟩. ⟨hal-03258734⟩

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