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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2009, 113, 45, 12663-12674
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    O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level†
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    Department of Chemistry, Iowa State University, Ames, Iowa 50011, Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria, Department of Chemistry and Biochemistry, Texas Tech University, Memorial Circle & Boston, Lubbock, Texas 79409-1061, and Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, CZ-16610 Prague 6, Czech Republic
    †Part of the “Russell M. Pitzer Festschrift”.
    * Corresponding author. Phone: 515-294-6134. Fax: 515-294-0105. E-mail: [email protected]
    ‡Iowa State University.
    §University of California at Berkeley.
    ∥University of Vienna.
    ⊥Texas Tech University.
    #Academy of Sciences of the Czech Republic.
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2009, 113, 45, 12663–12674
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    https://doi.org/10.1021/jp905070z
    Published October 13, 2009
    Copyright © 2009 American Chemical Society
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    Abstract

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    The O(3P) + C2H4 reaction provides a crucial, initial understanding of hydrocarbon combustion. In this work, the lowest-lying triplet potential energy surface is extensively explored at the multiconfiguration self-consistent field (MCSCF) and MRMP2 levels with a preliminary surface crossing investigation; and in cases that additional dynamical correlation is necessary, MR-AQCC stationary points are also determined. In particular, a careful determination of the active space along the intrinsic reaction pathway is necessary; and in some cases, more than one active space must be explored for computational feasibility. The resulting triplet potential energy surface geometries mostly agree with geometries from methods using single determinant references. However, although the selected multireference methods lead to energetics that agree well, only qualitative agreement was found with the energetics from the single determinant reference methods. Challenges and areas of further exploration are discussed.

    Copyright © 2009 American Chemical Society

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    Supporting Information

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    Additional information including the CASSCF and relevant MR-AQCC geometries, absolute energies, frequencies, ZPE, and moments of inertia along with absolute MRMP2 energies. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2009, 113, 45, 12663–12674
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp905070z
    Published October 13, 2009
    Copyright © 2009 American Chemical Society
    Request reuse permissions

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