增强型事件序列转移路径理论。
Augmented transition path theory for sequences of events.
机构信息
Department of Chemistry and James Franck Institute, University of Chicago, Chicago, Illinois 60637, USA.
Courant Institute of Mathematical Sciences, New York University, New York, New York 10012, USA.
出版信息
J Chem Phys. 2022 Sep 7;157(9):094115. doi: 10.1063/5.0098587.
Abstract
Transition path theory provides a statistical description of the dynamics of a reaction in terms of local spatial quantities. In its original formulation, it is limited to reactions that consist of trajectories flowing from a reactant set A to a product set B. We extend the basic concepts and principles of transition path theory to reactions in which trajectories exhibit a specified sequence of events and illustrate the utility of this generalization on examples.
摘要
过渡态理论从局部空间量的角度对反应的动力学提供了一种统计描述。在其最初的表述中，它仅限于由从反应物集 A 到产物集 B 的轨迹组成的反应。我们将过渡态理论的基本概念和原理扩展到轨迹表现出指定事件序列的反应中，并通过实例说明了这种推广的实用性。
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