%0 Journal Article
%A Lin, Ming-Chang
%A Chakraborty, D.
%D 2002
%I Begell House
%K RDX, HMX, CH2N, CH2NO, Ab Initio Calculations, RRKM Theory
%N 1-6
%P 31-39
%R 10.1615/IntJEnergeticMaterialsChemProp.v5.i1-6.50
%T FORMATION AND DECOMPOSITION OF CH_{2}N AND CH_{2}NO IN THE COMBUSTION OF RDX and HMX STUDIED BY QUANTUM CHEMICAL AND STATISTICAL THEORY CALCULATIONS
%U http://dl.begellhouse.com/journals/17bbb47e377ce023,76f8e14974df93a8,3a37df053d2c0ddc.html
%V 5
%X The kinetics and mechanisms for the formation and decomposition of CH_{2}N and CH_{2}NO 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 CH_{2}NNO_{2} 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 CH_{2}NO radical, the formation of H + HCNO was predicted to be more prevalent than it competitive process producing HCN + OH.
%8 2002-01-01