S. Kondo et al., Ab initio study of reactions between halogen atoms and various fuel molecules by Gaussian-2 theory, J HAZARD M, 79(1-2), 2000, pp. 77-86
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.