O（^3P）＋CD4反应的含时波包动力学计算  

Time-dependent wave packet dynamics calculation for reaction O(3P)+CD4

作　　者：刘新国[1] 张庆刚[1] 

机构地区：[1]山东师范大学物理系,济南250014

出　　处：《原子与分子物理学报》2004年第3期379-382,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(19874040;10174046)

摘　　要：基于ModifiedJordan和Gilbert的势能面,运用SVRT(semirigidvibratingrotortarget)模型和TDWP(Time DependentWavePacket)方法,对O(3P)+CD4反应体系进行了含时量子动力学计算,给出了该体系的总反应几率,散射截面和热速率常数等结果。通过对j=0时,v=0,1的反应几率的计算,看出D-CD3的振动激发,极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献。而对于v=0时j=0,1,2,3的反应几率的计算,得出转动量子数j的增大,也会使反应几率有较大的提高,但反应阈能基本不变。The SVRT (semirigid vibrating rotor target) model is applied to study the reaction of O(()~3P)+CD_4→CD_3+OD using time-dependent wave packet (TDWP) method based on the Modified Jordan and Gilbert potential energy surface. The reaction probabilities, total cross section and rate constant are calculated. We have also studied the influence of the reacting molecule (CD_4) on reaction probability. The excitation of the D-CD_3 stretching vibration gives significant enhancement of reaction probability and the reaction threshold decreases with the enhancement of the vibrating excitation. The reaction probability rises significantly with the enhancement of rotational quantum number j while the reaction threshold has no changes.

关 键 词：反应几率 SVRT模型 含时波包 

分 类 号：O561.5[理学—原子与分子物理]