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Title: Removing the barrier to the calculation of activation energies

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.

Authors:
 [1]; ORCiD logo [1]
  1. Univ. of Kansas, Lawrence, KS (United States). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of Kansas, Lawrence, KS (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1329013
Alternate Identifier(s):
OSTI ID: 1328056
Grant/Contract Number:  
FG02-05ER15708
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; rate constants; chemical dynamics; reactive flux; simulation

Citation Formats

Mesele, Oluwaseun O., and Thompson, Ward H. Removing the barrier to the calculation of activation energies. United States: N. p., 2016. Web. doi:10.1063/1.4964284.
Mesele, Oluwaseun O., & Thompson, Ward H. Removing the barrier to the calculation of activation energies. United States. doi:10.1063/1.4964284.
Mesele, Oluwaseun O., and Thompson, Ward H. Thu . "Removing the barrier to the calculation of activation energies". United States. doi:10.1063/1.4964284. https://www.osti.gov/servlets/purl/1329013.
@article{osti_1329013,
title = {Removing the barrier to the calculation of activation energies},
author = {Mesele, Oluwaseun O. and Thompson, Ward H.},
abstractNote = {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.},
doi = {10.1063/1.4964284},
journal = {Journal of Chemical Physics},
number = 13,
volume = 145,
place = {United States},
year = {2016},
month = {10}
}

Journal Article:
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Cited by: 3 works
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