The association chain implied is general reactivity, delocalization, heat of reaction, activation energy, velocity constant. 和该量有牵连的因素是一般活性,离域作用,反应热,活化能,速度常数。
In this way, the interaction between orbitals is decreased and the accurate delocalization energy can be obtained. 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。
Because of the interaction of orbitals the calculated delocalization energy is different if the order in which the orbitals are deleted is different. 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。
Separation of DFT Energy and the Study on π-Electron Delocalization Energy in Benzylideneaniline DFT能量分解和氮苄叉基苯胺分子π电子离域能的研究
Quantum chemistry studies Mo sensitivity and stability of aromatic nitro explosives ⅲ. two atom energy and delocalization energy 芳族硝基炸药感度和安定性的量子化学研究Ⅲ.双原子作用能和离域能