Molecular Dynamics: Energy Transfer · Supercollisions: Collisions that transfer an inordinately large quantity of energy per a single collision are called supercollisions. They were first found experimentally by us in 1988 and theoretical work has since continued on the subject. The effect of a minor fraction of supercollisions on the rates of chemical reactions is evaluated and their contribution to the overall average energy transfer is calculated. · Trajectory calculations: Classical trajectory calculations of collisions between bath atoms and molecules and highly excited polyatomic molecules are performed. Using ab initio and assumed inter- and intramolecular potentials, average energy transferred per collision quantities and collisional energy transfer probability density functions are calculated for an assortment of polyatomic-monatomic and polyatomic-polyatomic systems and a variety of initial conditions. · Cluster dissociations: The dynamics of large molecules with up to 1000 internal modes, as well as cluster dissociation are studied for a variety of initial conditions.
Ph.D: University of California, Santa Barbara, 1969
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