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

Science  03 Nov 2000:
Vol. 290, Issue 5493, pp. 961-963
DOI: 10.1126/science.290.5493.961

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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.

  • * To whom correspondence should be addressed. E-mail: zhangdh{at}cz3.nus.edu.sg

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