对二甲苯分子结构和红外光谱的DFT研究

对二甲苯分子结构和红外光谱的DFT研究 DFT Research on Molecular Structure and Infrared Spectrum of p-Xylene 胡立新 HU Lixin1 1 first-author 黎新 LI Xin2 2 湖北工业大学化学与环境工程学院 湖北工业大学化学与环境工程学院 School of Chemical and Environmental Engineering,Hubei University of Technology School of Chemical and Environmental Engineering,Hubei University of Technology 重庆文理学院化学与环境工程学院 重庆文理学院化学与环境工程学院 College of Chemistry and Environment Engineering,Chongqing University of Arts and Sciences College of Chemistry and Environment Engineering,Chongqing University of Arts and Sciences 用密度泛函理论（DFT）-BLYP方法在6-31G*基组水平上结合Onsager模型对液态对二甲苯的几何构型进行了全优化,同时对其振动光谱进行了计算.在Gaussian View3.08程序上对其红外光谱进行了归属,并将计算所得的对二甲苯的红外频率与Sadtler标准红外光谱进行了比较.对Onsager模型的适用性进行了讨论,结果发现,该模型为液态对二甲苯的最稳定构型. The geometry structure of liquid p-xylene molecular was optimized on the 6-31G* basis using the method of BLYP of density functional theory（DFT）.The molecular structure and infrared spectrum of liquid p-xylene were calculated and optimized through the frequency and power analysis with the program Gaussian View3.08.And then the stable structure of liquid p-xylene was confirmed from the estimated infrared frequency compared with its Sadtler standard infrared spectrum.It was demonstrated that the model was the most suitable structure for liquid p-xylene on the discussion of the application of Onsager model. 对二甲苯 红外光谱 密度泛函理论（DFT） Onsager模型 p-xylene infrared spectrum density functional theory（DFT） Onsager model 10.14188/j.1671-8836.2010.03.010 O625.1 2010-03-01 2021-04-01 3 56