Ring-polymer instanton theory
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, th...
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| Published in | International reviews in physical chemistry Vol. 37; no. 2; pp. 171 - 216 |
|---|---|
| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Abingdon
Taylor & Francis
03.04.2018
Taylor & Francis Ltd |
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| Online Access | Get full text |
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| 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. |
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| AbstractList | 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. |
| Author | Richardson, Jeremy O. |
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| Snippet | Instanton theory provides a simple description of a quantum tunnelling process in terms of an optimal tunnelling pathway. The theory is rigorously based on... |
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| SubjectTerms | Chemical reactions Computer simulation Instanton Organic chemistry Polymers Quantum mechanics Quantum tunnelling reaction rate theory ring polymer tunnelling |
| Title | Ring-polymer instanton theory |
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