Ab initio study of reactions between halogen atoms and various fuel molecules by Gaussian-2 theory

Ab initio calculations by using Gaussian-2 theory have been carried out for the reactions between halogen atoms and various fuel molecules, i.e. fluor ine, chlorine, and bromine atoms vs. hydrogen, methane, ethane, ethylene, a cetylene, ammonia, silane, dichlorosilane and phosphine. The activation ene rgy for the reaction between a halogen atom and a fuel molecule seems to in dicate whether the reaction between the fuel gas and the corresponding halo gen gas occurs spontaneously when they are brought into contact to each oth er at room temperature. (C) 2000 Elsevier Science B.V. All rights reserved.