The total reaction probabilities and integral cross sections for the D2Cl reaction on the G3 and BW2 potential energy surfaces were studied using time-dependent wave packet calculations. The reaction constants from the quantum mechanics and quasiclassical trajectory calculations were also made. The effect of the reagent's rotational excitation on the quantum reactivity was on the G3 surface. However, such effect was positive while on the BW2 surface.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry