Abstract
The application of Variable Reaction Coordinate Transition State Theory for an energetic material is presented. The homolysis of the N–N bond in RDX is characterized using an embedding methodology in which key atoms in the bond-dissociation process are computed using CASPT2(10e,7o)/jun-cc-pVTZ, while the rest of the molecule is computed using M06-2X/jun-cc-pVTZ. Microcanonical rate theory is used to quantify the temperature and pressure dependent rate constants. The cleavage of the N–N bond is by far the dominant channel, with HONO elimination a distant second. The predicted rate constants are in excellent agreement with the experimental data. The computational approach can be used to provide accurate models for the combustion properties of novel energetic materials.
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