将SVRT模型应用到单原子多原子反应F+CH_2D_2→CH_2D/CHD_2+DF/HF中(英文)  

The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction: Application to F+CH_2D_2→CH_2D/CHD_2+DF/HF

作　　者：姚丽[1] 韩克利[2] 宋鹤山[1] 张增辉[3] 

机构地区：[1]大连理工大学物理系,大连116023 [2]中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023 [3]纽约大学化学系,纽约10003

出　　处：《Chinese Journal of Chemical Physics》2004年第3期339-345,共7页化学物理学报（英文）

基　　金：ProjectsupportedbytheNationalNaturalScienceFoundationofChina (2 0 0 2 830 4 )andNKBRSF (19990 75 30 2 )

摘　　要：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 .The semirigid vibrating rotor target (SVRT) model is applied for the reaction F+CH 2D 2→CH 2D/CHD 2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities, cross-sections, and rate constants are calculated for the title reaction from the ground state of the reagent on the modified J1 (MJ1) potential energy surface (PES) for both channels. Numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonances. They are smooth in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constants are in good agreement with the experimental measurement.

关 键 词：SVRT模型 TDWP方法 反应几率 速率常数 积分截面 MJ1势能面 

分 类 号：O621[理学—有机化学]