• Login
    View Item 
    •   Home
    • Scholarly Contributions
    • Chemistry, Department of
    • Department of Chemistry Faculty Publications
    • View Item
    •   Home
    • Scholarly Contributions
    • Chemistry, Department of
    • Department of Chemistry Faculty Publications
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Computational Study of the Ro-Vibrational Spectrum of CO–CO2

    Thumbnail
    View/Open
    Accepted Author Manuscript (1.214Mb)
    Date
    2019
    Author
    Castro-Juárez, Eduardo
    Wang, Xiao-Gang
    Carrington, Tucker Jr
    Quintas-Sánchez, Ernesto cc
    Dawes, Richard
    Metadata
    Show full item record
    Abstract
    An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO–CO2 van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the C-in and O-in T-shaped isomers, the fundamental transition frequencies agree well with previous experimental results. We confirm that the in-plane states previously observed are geared states. In addition, we have computed and assigned many other vibrational states. The rotational constants we determine from J = 1 energy levels agree well with their experimental counterparts. Planar and out-of-plane cuts of some of the wavefunctions we compute are quite different, indicating strong coupling between the bend and torsional modes. Because the stable isomers are T-shaped, vibration along the out-of-plane coordinates is very floppy. In CO–CO2, when the molecule is out-of-plane, interconversion of the isomers is possible, but the barrier height is higher than the in-plane geared barrier height.
    URI for this record
    http://hdl.handle.net/1974/27511
    External DOI
    https://doi.org/10.1063/1.5119762
    Collections
    • Department of Chemistry Faculty Publications
    Request an alternative format
    If you require this document in an alternate, accessible format, please contact the Queen's Adaptive Technology Centre

    DSpace software copyright © 2002-2015  DuraSpace
    Contact Us
    Theme by 
    Atmire NV
     

     

    Browse

    All of QSpaceCommunities & CollectionsPublished DatesAuthorsTitlesSubjectsTypesThis CollectionPublished DatesAuthorsTitlesSubjectsTypes

    My Account

    LoginRegister

    Statistics

    View Usage StatisticsView Google Analytics Statistics

    DSpace software copyright © 2002-2015  DuraSpace
    Contact Us
    Theme by 
    Atmire NV