• 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 Rovibrational Spectra of CH2D+ and CHD2+

    Thumbnail
    View/Open
    Accepted Author Manuscript (313.4Kb)
    Date
    2019
    Author
    Simmons, Jesse
    Wang, Xiao-Gang
    Carrington, Tucker Jr
    Metadata
    Show full item record
    Abstract
    In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but so far, there are no definitive observations. The predictions of this paper should facilitate detection. For CH2D+, two CH stretch bands have been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.08 cm–1. For CHD2+, one CH stretch band has been studied at high resolution. Compared to our calculated energies, the root-mean-square error is 0.5 cm–1. Errors are larger, for both isotopologues, for bend states. We attribute these errors to the potential energy surface. Wave function and probability distribution plots are used to make assignments. The ν1 band of CHD2+ is significantly perturbed, and according to our calculations, the 3ν3 state is closest and might be the most important perturber.
    URI for this record
    http://hdl.handle.net/1974/27510
    External DOI
    https://doi.org/10.1021/acs.jpca.9b09045
    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