离域能

DFT能量分解和氮苄叉基苯胺分子π电子离域能的研究

Separation of DFT Energy and the Study on π - Electron Delocalization Energy in Benzylideneaniline

这样可将轨道间的相互影响减小以至消除，从而得到各轨道的精确的离域能。

In this way , the interaction between orbitals is decreased and the accurate delocalization energy can be obtained .

多烯链平均π电子离域能的递变函数研究

Recurrence Functions of Average π Electron Resonance Energy for Polyene-chain

由于轨道之间的相互作用，使离域能的计算与轨道剔除的次序有关。

Because of the interaction of orbitals the calculated delocalization energy is different if the order in which the orbitals are deleted is different .

根据准离域能标准判断的分子芳香性大小顺序与文献的结果基本一致，表明本文提出的芳香性量度标准的有效性和可用性。

It is shown that the aromaticity order of these molecules evaluated on basis of the pseudo - delocalization energies is essentially in accordance with those reported in the references , which shows the reasonableness and usableness of the aromaticity criterion proposed in this paper .