Please use this identifier to cite or link to this item:
|Title:||First-principles theory for the H + H2O, D2O reactions|
|Authors:||Zhang, D.H. |
|Source:||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.|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 28, 2018
WEB OF SCIENCETM
checked on Feb 19, 2018
checked on Mar 12, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.