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对于NO分子轨道的能级次序现有两种不同的说法,不少人根据NO与O_2~+是等电子体,由O_2~+分子的能级次序确定NO分子组态。本文用NO和O_2~(+)从头计算结果以及NO的紫外光电子能谱相结合的方法说明NO的5σ轨道是弱成键轨道,5σ的轨道能稍高于1π轨道能,也就是说NO的能级次序是与N_2分子相同的;NO与O_2~+虽是等电子体,但是能级次序并不相同,因此由O_2~+的能级次序确定NO分子的电子组态是不妥的。
There are two different approaches to the order of the energy levels of NO orbitals. Many people determine the NO molecule configuration from the order of the energy levels of O 2 + according to the NO and O_2 ~ + are isoelectrons. In this paper, NO and O_2 ~ (+) ab initio calculations and UV photoelectron spectroscopy are combined to show that the 5σ orbitals of NO are weaker bonding orbitals, and the orbital of 5σ can be slightly higher than 1π orbital energy. That is to say, NO The order of the energy level is the same as that of the N_2 molecule. Although NO and O_2 ~ + are isomers, the order of the energy levels is not the same. Therefore, it is improper to determine the electronic configuration of the NO molecule by the order of the O_2 ~ + energy level.