期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 16, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4934357
关键词
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资金
- National Science Foundation [CHE-1462109]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1462109] Funding Source: National Science Foundation
Recently, we reported the first highly accurate nine-dimensional global potential energy surface (PES) for water interacting with a rigid Ni(111) surface, built on a large number of density functional theory points [B. Jiang and H. Guo, Phys. Rev. Lett. 114, 166101 (2015)]. Here, we investigate site-specific reaction probabilities on this PES using a quasi-seven-dimensional quantum dynamical model. It is shown that the site-specific reactivity is largely controlled by the topography of the PES instead of the barrier height alone, underscoring the importance of multidimensional dynamics. In addition, the full-dimensional dissociation probability is estimated by averaging fixed-site reaction probabilities with appropriate weights. To validate this model and gain insights into the dynamics, additional quasi-classical trajectory calculations in both full and reduced dimensions have also been performed and important dynamical factors such as the steering effect are discussed. (C) 2015 AIP Publishing LLC.
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