Three-dimensional time-dependent quantum wave-pack calculations were carried out for the F+HCl and F+DCl reactions. The energy-dependence of reaction probability exhibited oscillating structure in the F+HCl reaction. The effects of initial state excitation on the total reaction probabilities as a function of collision energy were investigated. The rotational excitation led to an increase in the reaction probability at low collision energy. Thermal rate constants for the reactions are calculated.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry