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    Nonadiabatic transition-state theory: A Monte Carlo Study of competing bond fission processes in bromoacetyl chloride

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    Publication date
    2001
    Author
    Marks, Alison J.
    Keyword
    Reaction Kinetics
    Morse Potential
    Organic Compounds
    Potential Energy Surfaces
    Monte Carlo Methods
    Dissociation
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    Nonadiabatic Monte Carlo transition-state theory is used to explore competing C¿Cl and C¿Br bond fission processes in a simple model of 1[n,pi*(CO)] photoexcited bromoacetyl chloride. Morse potentials are used to represent bond stretching coordinates, and the positions and magnitudes of nonadiabatic coupling between excited state potentials are modeled using ab initio data. The main effect of nonadiabaticity is to favor C¿Cl fission over C¿Br, despite a larger barrier to C¿Cl dissociation. The absolute values of the rate constants are smaller than observed experimentally, but the calculated branching ratios are close to the experimental value. For C¿Cl fission, it is shown that the minimum energy crossing point is not sufficient to describe the rate constant, suggesting that care must be taken when using alternative models which make this assumption.
    URI
    http://hdl.handle.net/10454/4107
    Version
    No full-text available in the repository
    Citation
    Marks, A.J. (2001). Nonadiabatic transition-state theory: A Monte Carlo Study of competing bond fission processes in bromoacetyl chloride. Journal of Chemical Physics. Vol. 114, No. 1700.
    Link to publisher’s version
    http://dx.doi.org/10.1063/1.1333702
    Type
    Article
    Collections
    Life Sciences Publications

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