A ring polymer molecular dynamics study of the OH + H2(D2) reaction-Reference-Cited by-同舟云学术

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A ring polymer molecular dynamics study of the OH + H2(D2) reaction

Published:2017 Issue:43 Volume:19 Page:29170-29176
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Castillo J. F.¹²³⁴⁵^ORCID,Suleimanov Y. V.⁶⁷⁸⁹¹⁰

Affiliation:

1. Departamento de Química Física I

2. Facultad de CC. Químicas

3. Universidad Complutense de Madrid

4. 28040 Madrid

5. Spain

6. Computation-based Science and Technology Research Center

7. Cyprus Institute

8. Nicosia 2121

9. Cyprus

10. Department of Chemical Engineering

Abstract

Using ring polymer molecular dynamics we have calculated the rate coefficients for the OH + H₂ reaction.

Funder

Ministerio de Ciencia e Innovación

Ministerio de Economía y Competitividad

European Regional Development Fund

Research Promotion Foundation

European Cooperation in Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05266A

Reference61 articles.

1. An updated comprehensive kinetic model of hydrogen combustion

2. Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement IV. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry

3. Oxygen chemistry of shocked interstellar clouds. I - Rate constants for thermal and nonthermal internal energy distributions

4. WATER FORMATION THROUGH A QUANTUM TUNNELING SURFACE REACTION, OH + H2, AT 10 K

5. The chemical kinetics and dynamics of the prototypical reaction: OH + H2 → H2O + H

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