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Toward a quantum trajectory-based rate theory
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Journal Article
Toward a quantum trajectory-based rate theory
2014
Overview
We describe a new approach to incorporating quantum effects into chemical reaction rate theory using quantum trajectories. Our development is based on the entangled trajectory molecular dynamics method for simulating quantum processes using trajectory integration and ensemble averaging. By making dynamical approximations similar to those underlying classical transition state theory, quantum corrections are incorporated analytically into the quantum rate expression. We focus on a simple model of quantum decay in a metastable system and consider the deep tunneling limit where the classical rate vanishes and the process is entirely quantum mechanical. We compare our approximate estimate with the well-known WKB tunneling rate and find qualitative agreement.
Publisher
Springer Nature B.V
