苯酚分子拉曼光谱的密度泛函理论研究

Density functional theory study on raman spectrum of phenol

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.

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.