Abstract
Ab initio QCISD(T)/6-311++(2d,2p) calculations have been carried out for an extensive study of gas-phase reactions among CH 4, NH 3 and their radicals. Our study shows that stable HCN molecules are readily formed by successive H abstraction reactions. Some of the reactions are strongly exothermic and have negligible energy barriers. In agreement with some recent experiments, our results indicate that H abstraction reactions, which make the chemical vapor deposition of diamond thin films successful, do not favor the formation of carbon nitride thin films.
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