Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications
作者： Yury V. Suleimanov , F. Javier Aoiz , Hua Guo
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摘要: This Feature Article presents an overview of the current status ring polymer molecular dynamics (RPMD) rate theory. We first analyze RPMD approach and its connection to quantum transition-state then focus on practical applications prototypical chemical reactions in gas phase, which demonstrate how accurate reliable is for calculating thermal reaction coefficients multifarious cases. review serves as important checkpoint theory development, shows that shifting from being just one recent novel ideas a well-established validated alternative conventional techniques coefficients. also hope it will motivate further various reactions.
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