摘要
用含时黄金规则波包法计算了HeIClvanderWaals络合物分子的振动预离解寿命和离解碎片ICl的终转动态分布。并与实验和其他理论计算结果做了比较。波包计算所用的总传播时间(不超过1ps,远小于离解寿命)实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了HeICl终转动态分布对振动态的依赖。
We have carried out three dimensional, time dependent golden rule wave packet calculations of vibrational predissociation of the van der Waals HeICl comples. Computed lifetimes and the final rotational distributions from the lowest van der Waals level with total angular momentum j=0 are in good agreement with experiment and the time dependent quantum calculation, where available. calculated final rotational distributions display the broad bimodality, as experimentally observed. The propagation time needed in the golden rule wave packet calculation for vibrational predissociation does not correspond to the lifetime of the predissociation state. Rather, it is the time of final state interaction or the dwelling time on the vibrationally deexcited adiabatic ν-1 potential energy surface before the fragments separator from each other. This time is generally expected to be much shorter than the predissociation lifetime of the molecule. The results show that the final interaction between the fragments plays a predominant role in determining the final rotational distributions. It is also predicted that the final rotational distributions of HeICl complex are dependent on its initial vibrational state.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1999年第1期6-10,共5页
Journal of Atomic and Molecular Physics
关键词
含时黄金规则
波包
振动预离解
HeICl
络合物
Time dependent golden rule wave packet method Vibrational predissociation HeICl van der Waals complex.