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First-Principles Theory for the H + H2O, D2O Reactions

Zhang, Dong Hui; Collins, Michael; Lee, Soo


A full quantum dynamical study of the reactions of a hydrogen atom with water, on an accurate ab initio potential energy surface, is reported. The theoretical results are compared with available experimental data for the exchange and abstraction reactions in H + D2O and H + H2O. Clear agreement between theory and experiment is revealed for available thermal rate coefficients and the effects of vibrational excitation of the reactants. The excellent agreement between experiment and theory on...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
Source: Science
DOI: 10.1126/science.290.5493.961


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