高等学校化学学报
高等學校化學學報
고등학교화학학보
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES
2001年
1期
127-129
,共3页
王鹤峰%李兆龙%朱卡克%王育彬%文振翼%黄明宝
王鶴峰%李兆龍%硃卡剋%王育彬%文振翼%黃明寶
왕학봉%리조룡%주잡극%왕육빈%문진익%황명보
六氯苯%密度泛函理论%AM1
六氯苯%密度汎函理論%AM1
륙록분%밀도범함이론%AM1
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.
