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使用B3LYP/TZVP//B3LYP/aug-cc-pVTZ方法系统研究了饱和烷烃分子CnH2n+2(n=4-6)的轨道电子动量光谱,比较了同分异构体CnH2n+2(n=4-6)对轨道动量分布的影响.结合二维空间分析方法对电子在坐标空间中的密度分布进行了系统的研究.计算结果表明,最内价壳层电荷分布主要由s电子贡献,第二近邻芯价壳层则主要由p电子贡献,而其余的价壳层则为sp杂化.最内价轨道表现出最大的谱线强度并且远大于其它轨道的谱线强度,而且正烷烃的谱线强度要大于异烷烃等同分异构体的谱线强度,表现出了明显的与甲基移动的个数有关的性质.
The orbital electron momentum spectroscopy of saturated alkane molecules CnH2n + 2 (n = 4-6) was systematically investigated using the B3LYP / TZVP // B3LYP / aug-cc-pVTZ method and the isomers CnH2n + 2 (n = 4 -6) on the orbital momentum distribution.The density distribution of electrons in the coordinate space is studied systematically by using the two-dimensional space analysis method.The calculation results show that the charge distribution of the innermost shell is mainly contributed by the s-electron and the second The nearest neighbor valence shell is mainly contributed by p electron, while the remaining valence shell is sp hybridization.The innermost orbital exhibits the largest spectral intensity and is much larger than the spectral intensities of other orbitals, and the spectrum of n-alkanes The intensity of the line is greater than that of the isomers such as iso-paraffins, and shows a clear correlation with the number of methyl groups.