Theoretical Chemical Dynamics Studies of the Decomposition of Cyclic Nitramines
Final progress rept. 1 Apr 2001-30 Jun 2002
OKLAHOMA STATE UNIV STILLWATER DEPT OFCHEMISTRY
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Research performed over the period April 1, 2001 - June 30, 2002 supported by the U.S. Army Research Office Contract No. DAAD19-01-1-0022 is described. This research program is concerned with the development of theoretical and computational methods and studies fundamental processes in energetic materials. The work during this report period focused on the following 1 Molecular dynamics simulations of liquid nitromethane. 2 Simulations of the photodissociation of methyl nitrite on Ag 111. 3 Semiclassical calculations of dissociation, below and above the barrier, of HN2, with and without rotational energy. 4 Adsorption, Diffusion, and Dissociation of CO on Fe100. 5 Classical dynamics simulations of the unimolecular decomposition of TNAZ.
- Organic Chemistry
- Physical Chemistry