论文部分内容阅读
DFT and AM1 methods were used to study the reaction of OH radical with hexachlorobenzene(HCB). The optimized structures of the reactants, the products and the transition states were found. A reasonable reaction path was determined through IRC calculations. The activation energy obtained is in good agreement to the experimental value.
DFT and AM1 methods were used to study the reaction of OH radical with hexachlorobenzene (HCB). The optimized structures of the reactants, the products and the transition states were found. A reasonable reaction path was determined through IRC calculations. The activation energy obtained is in good agreement to the experimental value.