Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCl

G. Li; P.F. Bernath; I.E. Gordon; L.S. Rothman

doi:10.1016/j.jqsrt.2011.03.014

Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCl

G. Li, P.F. Bernath, I.E. Gordon, L.S. Rothman

Chemistry

Research output: Contribution to journal › Article › peer-review

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 Δ v=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.

Original language	English
Pages (from-to)	1543-1550
Number of pages	8
Journal	Journal of Quantitative Spectroscopy and Radiative Transfer
Volume	112
Issue number	10
DOIs	https://doi.org/10.1016/j.jqsrt.2011.03.014
Publication status	Published - 1 Jul 2011

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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 Δ v=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.",

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T2 - Application to HCl

AU - Li, G.

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AU - Gordon, I.E.

AU - Rothman, L.S.

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AB - 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 Δ v=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.

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Direct fit of experimental ro-vibrational intensities to the dipole moment function: Application to HCl

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