Methods for Using Ab Initio Potential Energy Surfaces in Studies of Gas-Phase Reactions of Energetic Molecules
Final rept. 1 Sep 2009-31 Aug 2013
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The focus of this research was to apply efficient methods for using ab initio potential energy surfaces PESs computed with high levels of quantum chemistry theory to predict chemical reaction properties of energetic molecules. The project has provided results of direct relevance to understanding the chemistry of energetic materials, particularly, 1,3,3-trinitroazetidine TNAZ decomposition.
- Physical Chemistry