期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4776770
关键词
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资金
- US National Science Foundation [CHE-0910828]
- National Natural Science Foundation of China [21133006, 91021010]
- Ministry of Science and Technology [2013CB834601]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0910828] Funding Source: National Science Foundation
To understand the influence of reactant internal excitation and orientation on the dissociative chemisorption of water on Cu(111), a quasi-seven-dimensional quantum dynamics study has been carried out on a refined potential energy surface (PES). The new PES was modified in the asymptotic region to allow an accurate characterization of the H2O ro-vibrational levels. The mode selectivity of the reaction was reexamined on the new PES and found to be consistent with our earlier work. To rationalize the observed mode selectivity, a vibrationally adiabatic reaction path model was determined on this PES. Furthermore, the reactivity for various rotationally excited H2O was investigated. It is shown that even low rotational excitation in H2O can either enhance or inhibit the reaction and the reactivity depends on the orientation of the impinging molecule. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4776770]
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