期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 135, 期 40, 页码 15251-15256出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja408422y
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资金
- National Science Foundation [CHE-0910828]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0910828] Funding Source: National Science Foundation
The ability to predict mode/bond selectivity and energy disposal is of central importance for controlling chemical reactions. We argue that the transition state plays a critical role in state-to-state reactivity and propose a simple sudden model based on coupling with the reaction coordinate at the transition state. The applicability of this so-called sudden vector projection (SVP) model is examined for several prototypical atom-triatom, namely, X + H2O (X = H, F, O(P-3), and Cl) reactions. It is shown that the SVP model is capable of qualitatively predicting experimental and full-dimensional quantum dynamical results, including those reported in this work, for these polyatomic reactions. These results, and those for other reactions, suggest that the SVP model offers a general paradigm for understanding quantum state resolved reactivity in bimolecular reactions.
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