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Ring-polymer instanton theory
International Reviews in Physical Chemistry ( IF 6.1 ) Pub Date : 2018-04-03 , DOI: 10.1080/0144235x.2018.1472353
Jeremy O. Richardson 1
Affiliation  

Abstract Instanton theory provides a simple description of a quantum tunnelling process in terms of an optimal tunnelling pathway. The theory is rigorously based on quantum mechanics principles and is derived from a semiclassical approximation to the path-integral formulation. In multidimensional systems, the optimal tunnelling pathway is generally different from the minimum-energy pathway and is seen to ‘cut the corner’ around the transition state. A ring-polymer formulation of instanton theory leads to a practical computational method for applying the theory to describe, simulate and predict quantum tunnelling effects in complex molecular systems. It can be used to compute either the rate of a tunnelling process leading to a chemical reaction or the tunnelling splitting pattern of a molecular cluster. In this review, we introduce a unification of the theory’s derivation and discuss recent improvements to the numerical implementation.

中文翻译:

环聚合物瞬时子理论

摘要 Instanton 理论根据最佳隧道路径提供了对量子隧道过程的简单描述。该理论严格基于量子力学原理,并源自对路径积分公式的半经典近似。在多维系统中,最佳隧穿路径通常与最小能量路径不同,并且被视为在过渡态附近“拐弯抹角”。瞬子理论的环聚合物公式导致了一种实用的计算方法,用于应用该理论来描述、模拟和预测复杂分子系统中的量子隧道效应。它可用于计算导致化学反应的隧道过程的速率或分子簇的隧道分裂模式。在这次审查中,
更新日期:2018-04-03
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