• Login
    View Item 
    •   Athenaeum Home
    • University of Georgia Theses and Dissertations
    • University of Georgia Theses and Dissertations
    • View Item
    •   Athenaeum Home
    • University of Georgia Theses and Dissertations
    • University of Georgia Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Small beryllium clusters: Be2, Be4, and Be5

    Thumbnail
    Date
    2011-08
    Author
    Ascik, Peter Nicholas
    Metadata
    Show full item record
    Abstract
    With the exception of the dimer, the small clusters of beryllium have yet to be successfully characterized by spectroscopy. In this study, the geometries and dissociation energies of Be4 and Be5 are computed using highly accurate coupled-cluster methods. Dunning's correlation consistent polarized-valence basis sets are employed, and the energies computed for the tetramer are extrapolated to the complete basis set (CBS) limit. The importance of triple and quadruple excitations from the zeroth-order wavefunction are assessed for both clusters. Triples are found to be essential to describing the clusters, but quadruples are found to be of only minor importance. Computations on the challenging Be2 molecule are reported for the purpose of benchmarking our results. For the tetramer, fundamental vibrational frequencies and rotational constants are obtained by applying second-order vibrational perturbation theory (VPT2) to a full quartic force field computed at the c~CCSDT(Q)/CBS level of theory.
    URI
    http://purl.galileo.usg.edu/uga_etd/ascik_peter_n_201108_ms
    http://hdl.handle.net/10724/27376
    Collections
    • University of Georgia Theses and Dissertations

    About Athenaeum | Contact Us | Send Feedback
     

     

    Browse

    All of AthenaeumCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    LoginRegister

    About Athenaeum | Contact Us | Send Feedback