Modeling of carbon combustion in molecular and atomic oxygen

The oxidation of model carbon clusters by molecular and atomic oxygen is studied by using the ab initio electron density functional method in a generalized gradient approach and the semiempirical PM3 method. The activation energy and enthalpy for these processes are determined. The calculated energy characteristics are compared with the values obtained experimentally or theoretically by other researchers. Schemes are given for the main stages of oxidation of the model carbon clusters. The rate-determining stages are determined.