...相同的单萜烯化合物(柠檬烯，芳樟醇，罗勒烯和月桂烯)为模型，采用高水平量子化学理论密度泛函方法(Density Functional Theory，DFT)，在UB3LYP/6-311+G(3df，2p)/UB3LYP/6-31G**水平上对这几种萜烯化合...
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...不相同的单萜烯化合物(柠檬烯,芳樟醇,罗勒烯和月桂烯)为模型,采用高水平量子化学理论密度泛函方法(Density FunctionalTheory,DFT),在UB3LYP/6-311+G(3df,2p)//U..
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学理论密度泛函方法 Density Functional Theory
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
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.
本文用密度泛函理论方法系统地研究了稀磁半导体材料。
First-principles methods based upon density functional theory are performed for diluted magnetic semiconductor.
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