Density Functional Studies of Decomposition Processes of Energetic Molecules

Nonlocal density functional theory is an effective means for determining the energetics and elucidating the mechanisms of the decomposition processes of molecules of real chemical interest and significance. It should be viewed as another practical tool that is available for this purpose, a useful addition to existing experimental techniques, but with the extremely important advantage that it can be applied to proposed molecules that may not yet have been synthesized or isolated. In this article decomposition energetics of some nitramines and nitrotriazoles are presented and discussed. Nonlocal density functional calculations, Decomposition energetics, Nitramines, Nitrotriazoles, Impact sensitivity