Chemical Physics Letters, Vol.620, 56-60, 2015
Quasi-classical trajectory study of the water vibrational distribution for the polyatomic OH/OD + NH3 reactions: Comparison with experiment
QCT calculations on the PES-2012 surface for the OH/OD + NH3 hydrogen abstraction reactions performed at 298 K reproduce the experimental water vibrational distributions reported by Butkovskaya and Setser: (i) most of the available energy releases to water (H2O or HOD) as vibrational energy, similar to 50%, where most of this energy goes to the local new stretch mode formed in these reactions, similar to 70%; and (ii) inverted distributions are found in the stretch modes. This agreement is better for the HOD product than for the H2O one, due to the more 'local' character of the stretching modes, OH and OD, in the HOD product. (C) 2014 Elsevier B.V. All rights reserved.