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Theoretical Chemistry: Theoretical Studies of Roaming Reactions

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Technical Report,01 Oct 2011,30 Sep 2015

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Emory University Atlanta United States

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This project is a theoretical and computational investigation of a novel and general mechanism for chemical reactions of importance for the development of energetic materials. The mechanism, termed roaming, was discovered recently in joint theoreticalexperimental studies of the photo dissociation of the formaldehyde and acetaldehyde molecules. This mechanism, although now firmly established, is not understood quantitatively using a statistical theory known as Transition State Theory. This theory is widely used to obtain the rates of chemical reactions which are the input for large-scale computer models of combustion, atmospheric chemistry, etc. Roaming can significantly affect models of chemical reactions that lead to release of large amounts of chemical energy and so it is important to develop quantitative approaches that can account for the extent of roaming and also the internal energy distributions of reaction projects. The proposed research will use demanding but rigorous dynamical theory to elucidate the quantitative aspects of roaming. These methods will be applied to the formaldehyde and acetaldehyde reactions for diagnostic purposes and also to the energetic material methylnitrite. The outcome of this research, which will be done in close collaboration with experiment, will be new, predictive and quantitative ways to model the roaming mechanism in chemical reactions.

Subject Categories:

  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

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