My major research interests focus on theories and computation of dynamics of molecular collisions, bound and quasibound vibrations of molecules, photodissociation and photodetachment. My research group (see Bowman Group Home Page) also develops software to support a computation program in these research areas. The projects currently underway are:
We have developed and are now applying an approximate but powerful theory of quantum reactive scattering. In this method we focus on two or more degrees of freedom that are most important in the reaction, and we treat those accurately using quantum mechanics. The remaining degrees of freedom are treated approximately. Recently, we applied this method to the reactions H+C2H2---> CCH+H2 and OH+H2 ---> H2O.
These reactions have been studied experimentally and they are all important in combustion and atmospheric chemistry. From the viewpoint of fundamental science, these reactions are of interest because they display striking mode specificity. That is, the outcome of the reaction depends strongly on exciting the various vibrational modes of the triatomic molecule. For example, in the H + HOD reaction if the OH bond is excited, H2 and OD products are greatly favored over the HD and OH products. These results have recently been seen experimentally, so there is now convincing evidence from both theory and experiment that the outcome of a chemical reaction can be controlled by selective excitation of the reactant molecule. We are currently working on a reduced dimensionality quantum calculation of the Cl+CH4 ---> HCl+CH3 reaction, which has been studied experimentally by several groups.
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We are using the vibrational wavefunctions we have obtained for HCO, HCN, and HO2 in novel calculations of energy transfer in collisions with rare gas atoms from specific initial quantum states of the triatomic molecules. Experiments probing such "state-specific" processes are underway in several laboratories, and comparisons with our calculations will be very interesting and important. Energy transfer of the type studied is ubiquitous in the complex chemistry in the atmosphere, combustion, laser systems, etc.
All of the research described is computationally intensive and is carried out at the Cherry L Emerson Center for Scientific Computation
Classical dynamics of non-rotating CH5+ with total internal energy of 8000 cm-1. Click here to view mpeg if not visible at right
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