A quasiclassical trajectory study of the H+H2O - OH+H-2 reaction dynamics at 1.4 eV collision energy on a new ab initio potential energy surface

摘要

A quasi-classical trajectory (QCT) study of the H + H2O reaction is reported on the new fully ab initio YZCL2 potential energy surface calculated by Collins and co-workers. OH and H-2 rotational distributions. H-2 co-product internal energy release distributions and state-resolved differential cross sections have been calculated at a collision energy of 1.4 eV. The theoretical results are compared with recent experimental determinations showing a good general agreement. The present QCT calculations support the accuracy of the YZCL2 PES in predicting the dynamics of the title reaction. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 35]