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Journal of Chemical Physics / Volume 136 / Issue 4 / COMMUNICATIONS
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J. Chem. Phys. 136, 041103 (2012); http://dx.doi.org/10.1063/1.3680256 (4 pages)

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

Jun Li1, Yimin Wang2, Bin Jiang3, Jianyi Ma1, Richard Dawes4, Daiqian Xie3, Joel M. Bowman2, and Hua Guo1

1Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA
2Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA
3Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China
4Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA

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(Received 20 December 2011; accepted 10 January 2012; published online 24 January 2012)

We report a chemically accurate global potential energy surface for the HOCO system based on high-level ab initio calculations at ∼35 000 points. The potential energy surface is shown to reproduce important stationary points and minimum energy paths. Quasi-classical trajectory calculations indicated a good agreement with experimental data.

© 2012 American Institute of Physics

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KEYWORDS, PACS, and IPC

Keywords

carbon compounds, combustion, coupled cluster calculations, hydrogen compounds, molecule-molecule reactions, potential energy surfaces, reaction rate constants

PACS

  • 82.20.Kh

    Potential energy surfaces for chemical reactions

  • 82.30.Cf

    Atom and radical reactions; chain reactions; molecule-molecule reactions

  • 82.20.Pm

    Rate constants, reaction cross sections, and activation energies

  • 82.33.Vx

    Reactions in flames, combustion, and explosions

  • 31.15.bw

    Coupled-cluster theory

International Patent Classification (IPC)

  • F23

    Combustion apparatus; Combustion processes

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3680256

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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Figures (4) Tables (2)

Figures (click on thumbnails to view enlargements)

FIG.1
Energetics of the reaction pathways for the HO + CO → H + CO2 reaction, with the lowest energy pathway in green and the highest in red. The ab initio energies of the stationary points are also given in the figure. The calculated geometries of the two HOCO isomers (RHO, ROC, RCO′, θHOC, θOCO′, ϕHOCO′) are compared with the experimental data in square parentheses.37

FIG.1 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.2
Contour plots of the cis (top) and trans (bottom) reaction pathways. The contours are separated by 2.04 kcal/mol.

FIG.2 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.3
Minimum energy paths for HO + CO → trans-HOCO (a), trans-HOCO → cis-HOCO (b), and cis-HOCO → H + CO2 (c).

FIG.3 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.4
Calculated rate constant in the low-pressure limit for the title reaction using QCT on the new PES and comparison with previous QCT calculations19 on the YMS (Ref. 25) and LTSH PESs,26 as well as the experimental data of Golden et al.5 and Ravishankara and Thompson.3

FIG.4 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

Tables

Table I. Energies (kcal/mol) of stationary points of the HOCO system.

View Table
Table II. Vibrational frequencies of the cis and trans-HOCO isomers.

View Table

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