用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
本文采用密度泛函理论B3LYP方法对有机过渡金属化合物参与的化学反应体系进行了理论研究。
Based on density functional theory (DFT) and B3LYP method, we made a theoretical study of the reaction system involving organic transitional metal compound. We studied the mechanism of each reaction.
用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
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