苯酚分子拉曼光谱的密度泛函理论研究 |
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引用本文: | 刘玉敬. 苯酚分子拉曼光谱的密度泛函理论研究[J]. 分子科学学报, 2017, 0(6): 498-502. DOI: 10.13563/j.cnki.jmolsci.2017.06.011 |
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作者姓名: | 刘玉敬 |
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基金项目: | 黑龙江省级重点创新预研项目 |
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摘 要: | 采用B3LYP杂化泛函,6-31++G(d,p)基组,对苯酚分子的结构进行了优化.通过频率计算,获得了苯酚分子的拉曼光谱,并利用势能函数分布(PED)对拉曼光谱进行了指认.绘制了苯酚分子的静电势分布图,讨论了苯酚分子发生化学反应的位置,同时计算了HOMO-LUMO的能级差.通过TD-DFT计算获得了苯酚分子的吸收光谱和激发态.
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Density functional theory study on raman spectrum of phenol |
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Abstract: | Density functional Theory (DFT)was used to study the structure and raman spectrum of phenol at B3LYP/6-31++G(d,p) level in this paper.Raman spectrum was obtained from the calculation result of frequency,the vibrational mode was assigned on the basis of potential energy distribution(PED).The molecular electrostatic potential and HOMO-LUMO orbital energy of phenol was obtained.The absorption spectrum and excited state was obtained using TD-DFT. |
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