Line-shapes and broadenings of rotational transitions of CH335Cl in collision with He, Ar and Kr

Gupta, V. D.; Rohart, F.; Margulès, L.; Motiyenko, R. A.; Buldyreva, J.

doi:10.1016/j.jqsrt.2015.03.032

Cited by 8 publications

(1 citation statement)

References 58 publications

(115 reference statements)

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“…1, that the residuals are the largest when the perturber mass is the highest, in agreement with studies for isolated lines (e.g. [11,17,[30][31][32][33]). Fig.…”

Section: Influences Of Other Collisional Parameterssupporting

confidence: 90%

Toward measurements of the speed-dependence of line-mixing

Boulet

Hartmann

2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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We theoretically demonstrate that some doublets of NH 3 broadened by Ar and heavier atoms may be suitable for the first experimental demonstration of a so-far unstudied problem: The spectral effects of the speed dependence of line-mixing. By using realistic assumptions and spectroscopic data from previous studies, we show that neglecting this process leads to errors on the spectral shape of up to 2% of the peak absorption value. When multispectrum fits are made assuming speed-independent line couplings, the peak-to-dip residuals amplitudes reduce to about 0.5% and 1% for NH 3 -Ar and -Xe, respectively. The magnitude of the effect is thus comparable to that of the speed dependence of the line broadening on isolated shapes, which has been demonstrated in many experimental studies. It should hence be detectable with high accuracy modern laboratory spectroscopic techniques. With this aim, guidelines and conditions paving the path for future experiments are given.

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“…1, that the residuals are the largest when the perturber mass is the highest, in agreement with studies for isolated lines (e.g. [11,17,[30][31][32][33]). Fig.…”

Section: Influences Of Other Collisional Parameterssupporting

confidence: 90%

Toward measurements of the speed-dependence of line-mixing

Boulet

Hartmann

2021

Journal of Quantitative Spectroscopy and Radiative Transfer

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References

2021

Collisional Effects on Molecular Spectra

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A global ab initio dipole moment surface for methyl chloride

Owens

Yurchenko

Yachmenev

et al. 2016

Journal of Quantitative Spectroscopy and Radiative Transfer

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A new dipole moment surface (DMS) for methyl chloride has been generated at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the DMS, a symmetry-adapted analytic representation in terms of nine vibrational coordinates has been developed and implemented. Variational calculations of the infrared spectrum of CH₃Cl show good agreement with a range of experimental results. This includes vibrational transition moments, absolute line intensities of the ν₁, ν₄, ν₅ and 3ν₆ bands, and a rotation–vibration line list for both CH₃³⁵Cl and CH₃³⁷Cl including states up to J=85 and vibrational band origins up to 4400 cm⁻¹. Across the spectrum band shape and structure are well reproduced and computed absolute line intensities are comparable with highly accurate experimental measurements for certain fundamental bands. We thus recommend the DMS for future use

show abstract

Line-shapes and broadenings of rotational transitions of CH335Cl in collision with He, Ar and Kr

Cited by 8 publications

References 58 publications

Toward measurements of the speed-dependence of line-mixing

Toward measurements of the speed-dependence of line-mixing

References

A global ab initio dipole moment surface for methyl chloride

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