Reaction Paths Based on First-Passage Times
Abstract
Finding reaction paths is a challenging yet important task for understanding reaction mechanisms of diverse processes in nature. Various methods were employed in previous studies, but they were not derived from an ensemble of all reaction events. We propose a new notion of reaction path that is based on an ensemble of all reaction events. The basic idea is to employ mean first-passage times as reaction coordinates and construct reaction paths from them. We apply the idea to find reaction paths for continuous and discrete systems.Keywords
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