Theoretical and Computational Studies of Molecular Dynamics

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Joel Bowman is supported by the Theoretical and Computational Chemistry Program for studies in chemical reaction dynamics. The three projects being pursued under this grant are quantum dynamics calculations of unimolecular dissociation on the hypochlorous acid potential energy surface, coupled-channel scattering calculations of collision-induced isomerization and energy transfer in hydrogen cynanide, and development of the molecular vibrational multi-mode method into a freely distributed computer code.The long term goal of this effort is to address important gas phase chemical reactions, especially those which occur in the atmosphere and in combustion processes. A detailed understanding is sought for the motion of molecules as they undergo reaction, isomerization, energy transfer, and general interactions with other molecules and with light. Software will be developed to predict, interpret, and guide experiments that also explore these processes.