Unified Chemical Rate Theory Based Upon Cylindrical Manifolds and Reactive Islands in Phase Space

有了化学系理论和计算计划的这笔赠款，迪利昂教授将开发出分子异构化、分子解离和双分子反应的反应速率理论。支配这个统一反应速率理论的基本思想是嵌入在相空间中的圆柱形流形的概念。基于这个概念，DeLeon教授将发展一个具有两个主要特征的反应速率理论：(1)该理论准确地预测了粒子数衰变和速率常数；(2)该理论产生了关于化学反应动力学的物理见解和定量数据。他还将以一种简单的方式实施该理论，从而对任何必要的近似的性质有一个定量的想法。DeLeon教授将把非线性动力学理论应用于化学反应速率的研究，这将帮助实验人员更好地理解许多重要化学反应背后的基本分子过程。

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor DeLeon will develop a reaction rate theory for molecular isomerization, molecular dissociation and bimolecular reactions. The fundamental idea governing this unified reaction rate theory is the concept of cylindrical manifolds embedded in phase space. Based on this concept, Professor DeLeon will develop a reaction rate theory with two principal features: (1) the theory accurately predicts population decays and rate constants, (2) the theory yields physical insights and quantitative data on the dynamics of a chemical reaction. He will also implement the theory in a simple manner and thus have a quantitative idea about the nature of any necessary approximations. %%% The theories of nonlinear dynamics that Professor DeLeon will apply to the investigation of chemical reaction rates will help the experimentalists to better understand the fundamental molecular processes underlying many important chemical reactions.