The rates of dissociation of several vibrational states of nπ* excited (C-1A′) DCN have been determined via quantum dynamical means in which only the CD stretching and DCN bending motions are treated. The ab initio configuration interaction potential energy surface used in our earlier classical trajectory study of these same dissociation rates was employed in the present study. The results of this quantal study tend to support our earlier prediction that υ2←υ1 (bending-to- stretching) energy transfer plays an important role in determining the dissociation rates of these vibronic states. Surprisingly, the absolute rates obtained via the quantum method are in quite close agreement with a certain component of the classically determined rates.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry