...结构; 电离势; B3LYP方法 [gap=965]Keywords】: Chlorinated benzenes cation; Geometry; Ionization potential; B3LYP method ...
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DFT-B3LYP method 密度泛函B3LYP
Density function B3LYP method was applied to study 10 cyclic hydronitrogen compounds.
应用密度泛函理论对10种环状氮氢化合物异构体进行了研究。
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.
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。
The cyclopropanation reaction of ethylene with samarium (II) carbenoid was studied by means of the B3LYP hybrid density functional method.
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。
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