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Semiclassical line broadening calculations using an ab initio potential. Application to NH3 perturbed by argon

par Ayari, C.;Loreau, Jérôme ;Dhib, M.;Daussy, C.;Aroui, H.
Référence Journal of Molecular Spectroscopy, 318, page (46)
Publication Publié, 2015

Article révisé par les pairs

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Résumé :

The semiclassical formalism of Robert and Bonamy is used to calculate the linewidths of rovibrational transitions of ammonia in collision with argon. Two accurate ab initio potential energy surfaces (PES) have been applied to model the NH3-Ar interactions. In this work and contrary to our previous calculations, the transitions with ΔK = ±3n (n integer) have been introduced into the expressions of the differential collision cross section S(b). Comparisons with previous theoretical and experimental studies are reported. A detailed analysis of the contribution of the various anisotropic components of the PES shows that the induced ΔK = ±3 transitions play a crucial role. Calculations performed in the ν4 and ν1 vibrational bands of NH3 are in good agreement with the experimental data and correct dependences of the broadening coefficients with the rotational quantum numbers J and K are obtained.