Detailed comparisons between theory and experiment were carried out for the prototypical H+H2O → H2+OH reaction. New potential energy surfaces for the H3O system that were derived from high level ab initio calculations were extensively analyzed through comparisons with experimental data. Further, several dynamics properties where intriguing aspects of the reaction dynamics that are not clear from the experiments were studied in detail using the QCT method. The obtained data was analyzed in detail.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry