期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 23, 页码 3416-3419出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301649w
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资金
- National Natural Science Foundation of China [20833007, 90921014]
- Chinese Academy of Sciences
- Ministry of Science and Technology of China
- Department of Energy [DE-FG02-97ER14782]
- Scientific Research Fund of Hungary (OTKA) [NR83583]
- Bolyai Research Fellowship of the Hungarian Academy of Sciences
The Polanyi rules, which state that vibrational energy is more efficient in promoting a late-barrier reaction than translational energy, were questioned recently by an experimental unexpected finding that the CH stretch excitation is no more effective in promoting the late-barrier Cl + CHD3 reaction than the translational energy. However, the present quantum dynamics study on the best-available potential energy surface for the title reaction reveals that the CH stretch excitation does promote the reaction significantly, except at low collision energies. Further studies should be carried out to solve the disagreements between theory and experiment on the reaction.
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