摘要
采用B3LYP混合泛函和6-311++G(d,p)基函数组,计算了苯酚分子的平衡构型和振动光谱,并与文献中的实验结果进行了比较.利用简正振动分析方法计算了该分子各振动频率的势能分布,从而对其振动频率做出了全面地归属.
The vibrational spectra and equilibrium geometries of Phenol are calculated by the density function- al theory （DFT） with B3LYP complex function, adopting the 6-311 ＋ ＋ G（d,p） basis set, and the experinaental results are compared with the literature. The potential energy distribution of each frequency is worked out by normal mode analysis. Thereafter we get a detailed assignment of the vibrational frequencies.
出处
《洛阳师范学院学报》
2013年第5期28-31,34,共5页
Journal of Luoyang Normal University
关键词
苯酚
拉曼光谱
简正振动
频率归属
phenol
Raman spectra
normal mode analysis
frequencies assignments
