摘要
本文将TST-CEQ方法推广用于计算非反应弛豫速率和平均截面,并以Cl+HCl反应为例作了计算,与文献结果比较表明,这种推广是可行的,此外,还给出了该体系反应和非反应一维态态速率常数;结果发现,低温时非反应弛豫速率大于反应速率;高温时两种通道速率相近,表现了反应的竞争机理.
The TST - CEQ method is generalized to calculate the nonreactive relaxed rate constants and average cross sections. The calculations are carried out by taking the reaction Cl + HC1 as an example. The results compared with the literature show that this is feasible. In addition, the collinear reactive and nonreactive state to state rates are also given in the paper. It is shown that the nonreactive rates larger than the reactive ones at relatively low temperature. And at high temperature the rates for reactive channel approach to the nonreactive ones, which indicates a competitive mechanism of the reaction.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1996年第2期140-145,共6页
Acta Chimica Sinica
