RT Journal Article ID 3a37df053d2c0ddc A1 Lin, Ming-Chang A1 Chakraborty, D. T1 FORMATION AND DECOMPOSITION OF CH2N AND CH2NO IN THE COMBUSTION OF RDX and HMX STUDIED BY QUANTUM CHEMICAL AND STATISTICAL THEORY CALCULATIONS JF International Journal of Energetic Materials and Chemical Propulsion JO IJEMCP YR 2002 FD 2002-01-01 VO 5 IS 1-6 SP 31 OP 39 K1 RDX K1 HMX K1 CH2N K1 CH2NO K1 Ab Initio Calculations K1 RRKM Theory AB The kinetics and mechanisms for the formation and decomposition of CH2N and CH2NO radicals have been studied by high-level ab initio molecular orbital and statistical theory calculations. On the basis of the computed potential energy surfaces, the rate constants for production of the two radicals from the unimolecular decomposition of CH2NNO2 have been computed by means of the canonical variational RRKM theory as functions of temperature and pressure relevant to the combustion of RDX and HMX. Similar calculations have been performed for the decomposition of these radicals under the same conditions. For the CH2NO radical, the formation of H + HCNO was predicted to be more prevalent than it competitive process producing HCN + OH. PB Begell House LK https://www.dl.begellhouse.com/journals/17bbb47e377ce023,76f8e14974df93a8,3a37df053d2c0ddc.html