多原子分子在金属表面解离吸附的量子动力学研究

The Quantum Dynamics Research of Polyatomic Molecule Dissociative Abs orption on Metal Surface

摘要: 利用SVRT模型计算CD4在Ni(1 0 0 )表面的解离几率随动能的变化关系,给出对应初始状态 (v=1 ,2 ,3 ,j=1 )和(v=2 ,j=1 ,3 ,5 )时的计算结果 ,画出了解离关系曲线. The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented.

Abstract: The variation of dissociational probability of CD 4 on Ni (1 00) surface with its kinetic energy is calculated by using SVRT model and the ti me-dependent quantum wave packet method. The dissociative curvs of the states (v=1, 2, 3, j=1) and (v=2, j=1, 3, 5) are presented.