• FAQ
    • Deposit your work
    • Login
    View Item 
    •   Rice Scholarship Home
    • Rice University Graduate Electronic Theses and Dissertations
    • Rice University Electronic Theses and Dissertations
    • View Item
    •   Rice Scholarship Home
    • Rice University Graduate Electronic Theses and Dissertations
    • Rice University Electronic Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Quantum-mechanical correspondences of regularity and mode-mode specific impulsive energy transfer in the classical dynamics of unimolecular reactions

    Thumbnail
    Name:
    1377072.PDF
    Size:
    2.888Mb
    Format:
    PDF
    View/Open
    Author
    Yahara, Hiroki
    Date
    1995
    Advisor
    Hutchinson, John S.
    Degree
    Master of Arts
    Abstract
    First, the parameter-dependent zeroth-order basis (PDZOB) method was employed in the study of the quantum mechanical dynamics of a HCN/HNC isomerization model reaction for a few hundred femtoseconds before the time of the unimolecular reaction. From this study, it was learned that the dominant mode-mode specific energy flow incorporated with large and sudden energy transfer is responsible for the isomerization. The classical dynamics study of the same isomerization also reveals the mode-mode specific impulsive energy transfer. Second, the HEG-Wigner distribution (HEGWD) method was applied to study phase space in the quantum dynamics of a two-mode hindered rotor isomerization. We discovered that regularity in the phase space lasts for about 200 fs after the initiation of this reaction. Strong correspondence between the semi-classical result with $\hbar$ = 0.5 and that in the classical result has been observed; however, there was no clear correspondence between the full-quantum result with $\hbar$ = 1.0 and the classical result.
    Keyword
    Physical chemistry
    Metadata
    Show full item record
    Collections
    • Rice University Electronic Theses and Dissertations [10740]

    Home | FAQ | Contact Us
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
     

     

    Browse

    Entire ArchiveCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeThis CollectionBy Issue DateAuthorsTitlesSubjectsType

    My Account

    Login

    Statistics

    View Usage Statistics

    Home | FAQ | Contact Us
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892