Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics-Reference-Cited by-同舟云学术

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

Published:2020 Issue:41 Volume:22 Page:23657-23664
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Yang¹²³⁴^ORCID,Song Hongwei⁵⁶⁷⁸⁹^ORCID,Li Jun¹²³⁴^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Theoretical and Computational Chemistry

2. Chongqing University

3. Chongqing 401331

4. China

5. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics

6. Wuhan Institute of Physics and Mathematics

7. Innovation Academy for Precision Measurement Science and Technology

8. Chinese Academy of Sciences

9. Wuhan 430071

Abstract

The kinetics of the title reaction is studied by running the ring polymer molecular dynamics and quantum dynamics on an accurate potential energy surface.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Chongqing

China Scholarship Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04120C

Reference80 articles.

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3. Heat release and radical recombination in premixed fuel-lean flames of H2+ O2+ N2. Rate constants for H + OH + M ? H2O + M and HO2+ OH ? H2O + O2

4. Kinetics modeling of shock-induced ignition in low-dilution CH4/O2 mixtures at high pressures and intermediate temperatures

5. Experimental Study of the Rate of OH + HO2 → H2O + O2 at High Temperatures Using the Reverse Reaction

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