Journal
SCIENCE
Volume 334, Issue 6054, Pages 343-346Publisher
AMER ASSOC ADVANCEMENT SCIENCE
DOI: 10.1126/science.1208514
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Funding
- National Science Foundation [CHE-0625237]
- U.S. Department of Energy [DE-FG02-97ER14782]
- U.S. Department of Energy (DOE) [DE-FG02-97ER14782] Funding Source: U.S. Department of Energy (DOE)
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The reaction of the chlorine atom with methane has been the focus of numerous studies that aim to test, extend, and/or modify our understanding of mode-selective reactivity in polyatomic systems. To this point, theory has largely been unable to provide accurate results in comparison with experiments. Here, we report an accurate global potential energy surface for this reaction. Quasi-classical trajectory calculations using this surface achieve excellent agreement with experiment on the rotational distributions of the hydrogen chloride (HCl) product. For the Cl + CHD(3) -> HCl + CD(3) reaction at low collision energies, we confirm the unexpected experimental finding that CH-stretch excitation is no more effective in activating this late-barrier reaction than is the translational energy, which is in contradiction to expectations based on results for many atom-diatom reactions.
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