应用SVRT模型对氢与氘代甲烷反应的四维量子散射计算

Application of SVRT model to reaction of H+CD_4→HD+CD_3

应用SVRT(Semirigid Vibrating Rotor Target)模型和含时波包法对H+CD4→HD+CD3反应体系进行了量子散射计算,得出了该体系基态的反应几率,散射截面和热速率常数等量子结果,并比较了靶分子氘代甲烷中氘对氢的替代效应。

In the paper, the SVRT model is applied to study the reaction of H ＋ CD4→HD ＋ CD3 using TDWP method In the study, reaction probability, total cross section and rate constant are calculated from the ground state of the reagent. The effect of substituting D For H has been studied for the reaction.