frontier orbital的例句大全

The concept of pseudo orbital has been proposed, which includes the interactions of all the orbitals and extends the applicable limit of Fukui's frontier orbitals.

在某些情况下，除了前线轨道之外，还必须考虑其它轨道之间的相互作用。本文提出赝轨道的概念，将所有内层轨道的作用包括在赝轨道参数之内。

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between electron density distribution of molecular frontier orbital energy and the substitute position, there were some dependencies.

发现前线轨道能量与分子的电子密度分布及取代位置均有一定依赖关系。

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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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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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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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Frontier orbital energies on noncyclic conjugated systems

非环共轭体系的前线轨道能量

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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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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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Frontier molecular orbital study on photodegradation mechanism of cyanine dyes

菁染料光解机理的前线分子轨道研究

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Frontier molecular orbital theory is a molecular orbital theory, simple and effective, which has been developed in the recent years.

前线轨道理论是近年发展起来的一种简化且有效的分子轨道理论。

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The M25 orbital motorway is the ready-made frontier, providing access into the city and fast connections to the rest of England.

英国的M25高速公路就是一个现成的边界，它是进入这个城市的通道，还是快速连接至英格兰其它地区的通道。

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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 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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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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In addition, the frontier molecular orbital composition was analysed by natural population analysis ( NPA), which indicated that the emission of thioindigo originated from the electronic HOMO-LUMO ( π→π) transitions.

通过对前线轨道组成进行自然布居分析，揭示了硫靛染料的发光均源自分子中HOMO-LUMO（π→π）电子跃迁。

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