First-Principles Theory for the H + H2O, D2O Reactions
Zhang, Dong Hui; Collins, Michael; Lee, Soo
Description
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]
Collections | ANU Research Publications |
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Date published: | 2000 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/90037 |
Source: | Science |
DOI: | 10.1126/science.290.5493.961 |
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01_Zhang_First-Principles_Theory_for_2000.pdf | 440.11 kB | Adobe PDF | Request a copy |
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