dc.creator Ramesh, Sai G. en_US dc.creator Sibert, Edwin L., III en_US dc.date.accessioned 2008-01-12T12:59:23Z dc.date.available 2008-01-12T12:59:23Z dc.date.issued 2006 en_US dc.identifier 2006-WG-06 en_US dc.identifier.uri http://hdl.handle.net/1811/30777 dc.description Author Institution: Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin 53276 en_US dc.description.abstract In continuation of our work on haloforms, we have modelled the decay of CH stretch excitation in bromoform using molecular dynamics simulations. An intermolecular force field has been obtained by fitting {\it ab initio} energies at select CHBr$_3$ dimer geometries to a potential function. The solvent forces on vibrational modes obtained in the simulation have been used to compute relaxation rates. The Landau-Teller approach points to a single acceptor state in the initial step of CH stretch relaxation. The timescale for this process has been calculated to be 50-90 ps, which agrees well with the experimental value of 50 ps. The reason for the selectivity of the acceptor will be elaborated. Results from a time dependent approach to the decay rates will also be discussed. en_US dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title VIBRATIONAL RELAXATION OF THE CH STRETCH FUNDAMENTAL IN CHBr$_3$ en_US dc.type article en_US
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