论文部分内容阅读
由于含时波包方法具有经典的直观又不乏量子力学的准确 ,选择含时波包方法来处理F +CH2 D2 →CH2 D/CHD2 +DF/HF反应 .把半刚性振转子 (SVRT)模型应用到该反应体系中 ,研究了两个通道中该反应从基态反应物开始在修正过的J1(MJ1)势能面上计算出来了反应几率、积分截面、速率常数 .反应几率随能量变化的图的数值结果给出了振荡结构 ,这些振荡结构是可以和动力学振荡联系起来的 .而这些振荡结构在积分截面随着能量变化的图中就被反应几率求和后的平均结果所掩盖了 .速率常数和实验结果的比较也得到了较好的结果 .
Because of the classical intuition and the quantum mechanics accuracy, the time-dependent wave packet method is adopted to deal with the F + CH2 D2 → CH2 D / CHD2 + DF / HF reactions. The semi-rigid rotor (SVRT) In the reaction system, the reaction probability, integral cross section and rate constant of the reaction in the two channels from the ground state reactants were calculated on the modified J1 (MJ1) potential energy surface. The numerical results give the oscillatory structures that can be related to the kinetic oscillations, which are masked by the average results after the integration cross sections are summed by the reaction probabilities in the graph of energy changes The comparison of constants and experimental results also yielded better results.