在广义Hamilton-Jacobi框架内理解化学反应
Understanding chemical reactions within a generalized Hamilton-Jacobi framework
摘要：
反应路径和经典和量子轨迹的研究在一个广义的哈密顿-雅可比框架，它允许把平等的基础上的拓扑结构和动力学的化学反应性问题。在这样做的时候，我们展示了如何高维问题可以处理的Caratheodory图或如何基于量子经典分析揭示意想不到的差异。作为一个工作模型，我们认为与Mueller-Brown势能面，在那里我们专注于反应路径和轨迹之间的关系，以及从经典和量子轨迹的反应概率计算的反应动力学。
英文摘要：
Reaction paths and classical and quantum trajectories are studied within a generalized Hamilton-Jacobi framework, which allows to put on equal footing topology and dynamics in chemical reactivity problems. In doing so, we show how high-dimensional problems could be dealt with by means of Caratheodory plots or how trajectory-based quantum-classical analyses reveal unexpected discrepancies. As a working model, we consider the reaction dynamics associated with a Mueller-Brown potential energy surface, where we focus on the relationship between reaction paths and trajectories as well as on reaction probability calculations from classical and quantum trajectories.
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