CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction.
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.
Czakó
Gábor
G
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. czako@chem.elte.hu
Bowman
Joel M
JM