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。
The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.
把复合物看作一个超分子，在B3LYP/6- 3 11G（d ，p）的水平上进行密度泛函法计算，并运用完全均衡校正法进行基组超位误差校正（BSSE） 。
Methods Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of PdH and PdH_2 molecules.
方法采用数用相对论有效原子实势（RECP）和密度泛函（B3LYP）方法。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
在B3LYP/6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
在B3LYP/6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
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