反应散射的量子标准形方法：共线交换反应的累积反应几率
The Quantum Normal Form Approach to Reactive Scattering: The Cumulative Reaction Probability for Collinear Exchange Reactions
摘要：
利用量子过渡态理论的量子标准形方法计算了共线交换反应的累积反应几率。研究表明，对于氮交换反应等重原子系统，量子范式方法给出了出色的结果，并且比完全反应散射方法具有重大的计算优势。对于轻原子系统，如氢交换反应，然而，量子正常的方法被证明只给穷人的结果。这一失败归因于隧穿轨道在轻原子反应中的重要性，这些反应没有被量子标准形捕获，这由这种系统的量子标准形的唯一非常缓慢的收敛所指示。
英文摘要：
The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy atom systems like the nitrogen exchange reaction the quantum normal form approach gives excellent results and has major computational benefits over full reactive scattering approaches. For light atom systems like the hydrogen exchange reaction however the quantum normal approach is shown to give only poor results. This failure is attributed to the importance of tunnelling trajectories in light atom reactions that are not captured by the quantum normal form as indicated by the only very slow convergence of the quantum normal form for such systems.
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