Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
J Am Chem Soc. 2009 Dec 9;131(48):17534-5. doi: 10.1021/ja906886z.
Quasiclassical trajectories on an ab initio potential energy surface show that a stereodynamical effect steers the F atom away from the stretching-excited CH bond, thereby promoting the DF + CHD(2) product channel of the F + CHD(3)(nu(1) = 1) reaction at low collision energies. This explains the unexpected results of a recent crossed molecular beam experiment.
从头算势能面上的准经典轨迹表明，一种动力学立体效应使 F 原子偏离拉伸激发的 CH 键，从而在低碰撞能下促进 F + CHD3（ν1=1）反应的 DF + CHD2 产物通道。这解释了最近一项交叉分子束实验的意外结果。
