Correlated Dynamics of the O(3P) + CHD3(v=0) Reaction: A Joint Crossed-Beam and Quasiclassical Trajectory Study

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• 作者：Bailin Zhang ; Kopin Liu ; G谩bor Czak贸
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：July 16, 2015
• 年：2015
• 卷：119
• 期：28
• 页码：7190-7196
• 全文大小：394K
• ISSN：1520-5215

文摘

Crossed beam experiments and quasiclassical trajectory computations on an ab initio potential energy surface are performed for the O(³P) + CHD₃(v=0) 鈫?OH(v鈥?0) + CD₃(v₂=0,2) and OD(v鈥?0,1) + CHD₂(v=0) reactions. Both experiment and theory show that the excitation functions display a concave-up behavior and the angular distributions are backward scattered, indicating a direct rebound mechanism and a tight-bend transition state. The reaction produces mainly ground-state products showing the dominance of a vibrationally adiabatic reaction pathway. The standard histogram binning cannot reproduce the observed vibrational adiabaticity, whereas Gaussian binning gives good agreement with experiment.