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Removing the barrier to the calculation of activation energies

Mesele, Oluwaseun O.
; 
Thompson, Ward H.
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Abstract
Approaches for directly calculating the activation energy for a chemical reaction from a simulation at a single temperature are explored with applications to both classical and quantum systems. The activation energy is obtained from a time correlation function that can be evaluated from the same molecular dynamics trajectories or quantum dynamics used to evaluate the rate constant itself and thus requires essentially no extra computational work.
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Date
2016-10-06
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AIP Publishing
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Chemistry Scholarly Works
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Mesele_AIP_2016.pdf
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Keywords
Activation energies, Reaction rate constants, Hydrogen bonding, Correlation functions, Surface dynamics
Citation
Mesele, O. O., & Thompson, W. H. (2016). Removing the barrier to the calculation of activation energies. The Journal of Chemical Physics, 145(13), 134107. doi:10.1063/1.4964284
URI
https://hdl.handle.net/1808/25497
DOI
10.1063/1.4964284
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