frontier orbital

We have accurately determined the coupling constant between the molecule and electrodes by using the frontier molecular orbital theory and the perturbation method.

利用分子前线轨道理论和微扰方法定量地确定了分子与金属的相互作用能参数。

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We investigated alcohol, acid, amine, ester and several kinds of normal metal clusters by using the HF-LCAO-MO method for the lubricate mechanism of different polarity bases, through the frontier orbital energy levels and its composition.

用HF-LCAO-MO方法计算醇、酸、胺、酯4类油性剂和常见金属的原子簇模型，从前线轨道能级、分子轨道组成等方面研究了不同极性基团的润滑机理。

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Second, the difficulty levels of interaction between SWNT-OH and four types of molecules have been analyzed according to the molecular frontier orbital theory.

其次，根据分子前线轨道理论分析了SWNT-OH与四种分子发生吸附作用的难易程度。

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The result is explained qualitatively with the theory of frontier molecular orbital.

根据前线分子轨道理论，对实验结果提出了定性的解释。

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Frontier molecular orbital theory consideration for electron transfer process across sulfide mineral-solution interface

硫化矿－溶液界面电子转移的前线分子轨道理论讨论

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The adsorbate geometries are understood in the light of the frontier orbital theory.

构型可以根据前线轨道理论得到理解.

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Frontier orbital energies on noncyclic conjugated systems

非环共轭体系的前线轨道能量

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The active atoms and bonds of reaction were provided by frontier molecular orbital theory.

用前线分子轨道理论分析了反应的活性原子和活性键。

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The results indicate that with the increase of conjugated chain length, the maximum wavelength and nonlinear optical coefficients increase while the energy gap of the frontier molecular orbital decreases.

结果表明，中心对称的吡嗪衍生物随着体系共轭链的增长，最大吸收谱线波长增大，前线轨道能级差减小，体系的三阶非线性光学系数增大；

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