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六氯苯与OH自由基的反应 被引量:11
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作者 王鹤峰 李兆龙 +3 位作者 朱卡克 王育彬 黄明宝 文振翼 《高等学校化学学报》 SCIE EI CAS CSCD 北大核心 2001年第1期127-129,共3页
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 w... 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. 展开更多
关键词 六氯苯 密度涵函理论 AM1 OH自由基 反应机理 大气污染物
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