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Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCl
Authors:G Li  IE Gordon  PF Bernath
Institution:a University of York, Department of Chemistry, York YO10 5DD, UK
b Harvard-Smithsonian Center for Astrophysics, Atomic and Molecular Physics Division, Cambridge, MA 02138, USA
Abstract:A dipole moment function (DMF) for hydrogen chloride (HCl) has been obtained using a direct fit approach that fits the best available and appropriately weighted experimental data for individual ro-vibrational transitions. Combining wavefunctions derived from the Rydberg-Klein-Rees (RKR) numerical method and a semi-empirical DMF, line intensities were calculated numerically for bands with Δv=0, 1, 2, 3, 4, 5, 6, 7 up to v′=7. The results have demonstrated the effectiveness of inclusion of rotational dipole moment matrix elements and appropriate weighting of the experimental data in the DMF fitting. The new method is shown to be superior to the common method of fitting only the rotationless dipole moment elements, while at the same time being simple to implement.
Keywords:Hydrogen chloride  Dipole moment function  Intensity measurements  Intensity calculations  Herman-Wallis coefficients
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