Rotational excitation of water by hydrogen molecules: comparison of results from classical and quantum mechanics.
Quasiclassical trajectory calculations are carried out for rotational excitation of water by hydrogen molecules. State-to-state rate coefficients are determined at 100 K and are compared to available quantum results. A good agreement between classical and quantum rates is observed for downward transitions, with an average accuracy of classical results better than a factor of 2. It is thus found that the ambiguities described by Faure and Wiesenfeld [J. Chem. Phys. 121, 6771 (2004)] can be solved in the particular case of waterlike asymmetric-top molecules.
Faure
Alexandre
A
Laboratoire d'Astrophysique, UMR 5571 CNRS, Université Joseph-Fourier, BP 53, 38041 Grenoble Cedex 09, France. Alexandre.Faure@obs.ujf-grenoble.fr
Wiesenfeld
Laurent
L
Wernli
Michael
M
Valiron
Pierre
P