...m豆丁网 mpiricalmethod）141】、从头算方法（ab initio method）142，43J和密度泛函方法（Density Functional Theory Methods，DFT）1441。下面我们主要介绍一下本文中用到的几种方法。
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... 方法(Hartree-Fock自洽场模型，HF)、二级Mφller-Plesset微扰理论(MP2)和密度泛函方法(Density Funtional Theory Methods，DFT)在计算苯甲酸性质上的差异，比较了*基组(6-31G)、极化基组(6-31G(d))和极化基组(6-3..
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本文利用密度泛函方法计算了吡啶和水分子分别吸附于粗糙银电极表面的拉曼光谱强度。
We calculated Raman intensities of pyridine and water adsorbed on rough silver electrodes respectively by using density functional theory approach.
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.
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