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- W3003913885 abstract "Anharmonicity can greatly affect rate constants. One or even several orders of magnitude of deviation are found for obtaining rate constants using the standard rigid-rotor harmonic-oscillator model. In turn, reactive molecular dynamics (MD) simulations are a powerful way to explore chemical reaction networks and calculate rate constants from the fully anharmonic potential energy surface. However, the classical nature of the dynamics and the required numerical efficiency of the force field limit the accuracy of the resulting kinetics. We combine the best of both worlds by presenting an approximation that pairs anharmonic information intrinsic to classical MD with high-accuracy energies and frequencies from quantum-mechanical electronic structure calculations. The proposed scheme is applied to hydrogen abstractions in the methane system, which allows for the benchmarking of rate constants corrected by our approach against experimental rate constants. This comparison reveals a standard deviation of factor 2.6. Two archetypes of possible failure are identified in the course of a detailed investigation of the CH3• + H• → CH22• + H2 reaction. From this follows the application range of the method, within which the method shows a standard deviation of factor 2.1. The computational efficiency and beneficial scaling of the method allow for application to larger systems, as shown for hydrogen abstraction from 2-butanone by HO2•." @default.
- W3003913885 created "2020-02-07" @default.
- W3003913885 creator A5003843529 @default.
- W3003913885 creator A5040407886 @default.
- W3003913885 creator A5056227588 @default.
- W3003913885 creator A5086650429 @default.
- W3003913885 date "2020-01-31" @default.
- W3003913885 modified "2023-09-27" @default.
- W3003913885 title "Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects" @default.
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- W3003913885 doi "https://doi.org/10.1021/acsomega.9b03383" @default.
- W3003913885 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7016917" @default.
- W3003913885 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32064385" @default.
- W3003913885 hasPublicationYear "2020" @default.
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