Communication: Rotational excitation of HCl by H: Rigid rotor vs. reactive approaches.
Identifieur interne : 000182 ( France/Analysis ); précédent : 000181; suivant : 000183Communication: Rotational excitation of HCl by H: Rigid rotor vs. reactive approaches.
Auteurs : François Lique [France]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2015.
Abstract
We report fully quantum time-independent calculations of cross sections for the collisional excitation of HCl by H, an astrophysically relevant process. Our calculations are based on the Bian-Werner ClH2 potential energy surface and include the possibility of HCl destruction through reactive collisions. The strongest collision-induced rotational HCl transitions are those with Δj = 1, and the magnitude of the HCl-H inelastic cross sections is of the same order of magnitude as the HCl-H2 ones. Results of exact calculations, i.e., including the reactive channels, are compared to pure inelastic calculations based on the rigid rotor approximation. A very good agreement is found between the two approaches over the whole energy range 10-3000 cm(-1). At the highest collisional energies, where the reaction takes place, the rigid rotor approach slightly overestimates the cross sections, as expected. Hence, the rigid rotor approach is found to be reliable at interstellar temperatures.
DOI: 10.1063/1.4922987
PubMed: 26133402
Affiliations:
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