| 由NO分子从头计算结果和紫外光电子能谱确定NO的分子结构 |
| ELETRON CONFIGURATION OF NO MOLECULE DERIVED FROM ab initio CALCULATION AND UPS RESULTS |
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| 摘要: 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O2+是等电子体,由O2+分子的能级次序确定NO分子组态.本文用NO和O2+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N2分子相同的;NO与O2+虽是等电子体,但是能级次序并不相同,因此由O2+的能级次序确定NO分子的电子组态是不妥的. |
| 关键词: 从头计算 紫外光电子能谱 等电子分子 一氧化氮 能级次序 电子组态 |
| 基金项目: |
| Abstract: There exists controversy concerning the orbital ordering of NO molecule. One of the opinions was to reason that the electron configuration of NO molecule is the same as that of O2+ molecule based on the fact that NO is isoelectronic with O2+. In the present paper, we suggest, according to ah initio calculation results in combination with UPS, an ordering of the NO molecule orbital, i. e. 5σ being a weak bonding orbital and lying slightly higher in energy than 1π, corresponding to the case of N2 molecule. The result shows that it seems not appropriate to determine the orbital ordering of NO on the energy level ordering of O2+ basis, although they are isoelectronic. |
| Keywords: ab initio calculation UPS isoelcctronic molecule nitric oxide energy level ordering electron configuration |
| 投稿时间：1986-05-19 |
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| 高剑南,倪行.由NO分子从头计算结果和紫外光电子能谱确定NO的分子结构[J].无机化学学报,1987,3(1):75-82. |
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