Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications

TL;DR

This paper reviews the development and application of Ring Polymer Molecular Dynamics (RPMD) for calculating chemical reaction rates, demonstrating its accuracy and reliability as a validated alternative to traditional methods.

Contribution

It provides a comprehensive overview of RPMD rate theory, connecting it to quantum transition-state theory and showcasing its practical success in gas-phase reactions.

Findings

RPMD accurately predicts thermal reaction rate coefficients.

RPMD is a validated and reliable alternative to conventional methods.

The review encourages further applications of RPMD in chemistry.

Abstract

This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.