Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

Quasiclassical trajectories (QCT) and newly constructed global potential energy surfaces are used to compute thermal and nonthermal rate constants for the H + HO2 reaction. The thermal QCTs rate constants are up to 50% smaller than transition state theory (TST) rate constants based on the same level...

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Bibliographic Details
Main Authors: Ahren W. Jasper, Daniel R. Moberg, Yujie Tao, Stephen J. Klippenstein, Raghu Sivaramakrishnan
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-10-01
Series:Frontiers in Physics
Subjects:
transition state theory (TST)
intramolecular vibrational energy redistribution (IVR)
quasiclassical trajectory (QCT)
nonthermal kinetics
H2/O2
Online Access:https://www.frontiersin.org/articles/10.3389/fphy.2022.1003010/full

Internet

https://www.frontiersin.org/articles/10.3389/fphy.2022.1003010/full

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