Removing the barrier to the calculation of activation energies

Mesele, Oluwaseun O.; Thompson, Ward H.

doi:10.1063/1.4964284

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:

Mesele, Oluwaseun O. ^[1];

^[1]

Univ. of Kansas, Lawrence, KS (United States). Dept. of Chemistry

Publication Date:: Thu Oct 06 00:00:00 EDT 2016

Research Org.:: Univ. of Kansas, Lawrence, KS (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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

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                    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.

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                    Mesele, Oluwaseun O., & Thompson, Ward H. Removing the barrier to the calculation of activation energies.  United States.  https://doi.org/10.1063/1.4964284

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                    Mesele, Oluwaseun O., and Thompson, Ward H. Thu .  
"Removing the barrier to the calculation of activation energies".  United States.  https://doi.org/10.1063/1.4964284.  https://www.osti.gov/servlets/purl/1329013.

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@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         = {Thu Oct 06 00:00:00 EDT 2016},

  month        = {Thu Oct 06 00:00:00 EDT 2016}

}

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