Please use this identifier to cite or link to this item: https://doi.org/10.1126/science.290.5493.961
Title: First-principles theory for the H + H2O, D2O reactions
Authors: Zhang, D.H. 
Collins, M.A.
Lee, S.-Y. 
Issue Date: 3-Nov-2000
Citation: Zhang, D.H., Collins, M.A., Lee, S.-Y. (2000-11-03). First-principles theory for the H + H2O, D2O reactions. Science 290 (5493) : 961-963. ScholarBank@NUS Repository. https://doi.org/10.1126/science.290.5493.961
Abstract: 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 integral cross sections for the exchange reaction is unprecedented beyond atom-diatom reactions. However, the experimental cross sections for abstraction are larger than the theoretical values by more than a factor of 10. Further experiments are required to resolve this.
Source Title: Science
URI: http://scholarbank.nus.edu.sg/handle/10635/93819
ISSN: 00368075
DOI: 10.1126/science.290.5493.961
Appears in Collections:Staff Publications

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