A full dimensional time-dependent wave packet study for the H_4 four-center,collision induced dissociation,and single exchange reactions:Reaction probabilities for J=0

摘要

A time-dependent initial state selected wave packet method has been developed to study the H_2(v_1 = 10-ll,j_1=0) + H_2'(v_2=0,j_2=0)->HH'+HH' four-center (4C) reaction,and two other competing reactions:the H_2+H_2'->H+H+H_2 collision induced dissociation (CID) and the H_2 + H_2' ->H + HH'+H' single exchange (SE) reaction,in full six dimensions.Initial state-specific total reaction probabilities for these three competing reactions are presented for total angular momentum J=0 and the effects of reagent vibration on reactions are examined.It is found that (a) the CID process is the dominant process over the whole energy range considered in this study,but the 4C and SE processes also have non-negligible probabilities;(b) the SE process has a lower threshold energy than the 4C process,but the SE probability increases slower than the 4C probability as collision energy increases;(c) the vibrational excitation of H_2(v_1) is much more efficient than translational motion for promoting these processes,in particular to the CID process.