frontier orbital

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。

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；

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

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。

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。

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.

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。