3,5-二甲氧基苯甲醇分子振动光谱的理论计算  

Theoretical Investigation on the Vibrational Spectra of 3,5-Dimethoxybenzyl Alcohol

作　　者：韩运侠[1] 韩礼刚[1] 陶亚萍[1] 

机构地区：[1]洛阳师范学院物理与电子信息学院,河南洛阳471022

出　　处：《洛阳师范学院学报》2010年第2期31-35,共5页Journal of Luoyang Normal University

基　　金：2007河南省科技计划项目(072300410330)

摘　　要：采用RHF及DFT(B3LYP)方法,选用不同的基组研究了3,5-二甲氧基苯甲醇(L1OH)的平衡几何构型、拉曼及红外光谱.计算结果表明,采用不同方法、不同基组优化得到的几何结构基本一致.采用HF方法计算得到的频率值比用B3LYP得到的高10%左右;采用B3LYP方法选用不同基组计算的结果峰位没有明显变化,只是强度略有差异.根据B3LYP/6-311G(d,p)计算的结果,采用简正振动分析方法得到了各振动频率的势能分布,从而对L1OH分子的振动频率归属做出了全面指认.The equilibrium geometry,Raman and FT-IR spectra of 3,5-dimethoxybenzyl alcohol（L1OH） are calculated based on RHF,DFT（B3LYP） method and different basis.It shows that equilibrium geometries got from different methods and basis are the same.Frequencies got from HF method are larger than that from B3LYP method by 10 percent.Using the same B3LYP method and different basis,the output shows that the frequencies are almost the same but there is some difference in the intensities.Potential energy distribution of each frequency was work out by normal mode analysis on the output from B3LYP/6-311G（d,p）.Thereafter we got a detail assignment of the vibrational frequencies of L1OH.

关 键 词：3 5-二甲氧基苯甲醇 DFT 拉曼光谱 红外光谱 简正坐标分析 

分 类 号：O657.37[理学—分析化学]