A quasiclassical trajectory study of reactivity and product energy disposal in H+H2O, H+D2O, and H+HOD

Diego Troya, Miguel González, George C Schatz

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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.

Original languageEnglish
Pages (from-to)8397-8413
Number of pages17
JournalJournal of Chemical Physics
Issue number19
Publication statusPublished - May 15 2001


ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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