摘要
用Onsager模型和密度泛函B3LYP方法在6-31G*基组水平上对邻二甲苯分子的几何构型进行了全优化,计算了最优构型的红外光谱.将计算所得的邻二甲苯的红外频率与其Sadtler标准红外光谱进行了比较,确定了邻二甲苯的分子结构,并对红外光谱进行了归属.同时,对Onsager模型的适用性进行了讨论,进而得出了On-sager模型适于研究纯液态的邻二甲苯分子结构和红外光谱的结论.
The method of Onsager and DFT （density functional theory） is used to optimize and calculate the geometry structure of o-xylene molecular and infrared frequency in the level of 6-31G^＊ basis set. Meanwhile, the calculated o-xylene＇s infrared frequency with its infrared frequency on the Sadtler standard was compared, the molecular structure of o-xylene was clarified and the infrared spectrum was classified. A conclusion is drawn that the Onsager method is fit for the research on the liquid o-xylene＇s molecular structure and infrared spectrum after the applicability of the Onsager method is discussed.
出处
《武汉大学学报（理学版）》
CAS
CSCD
北大核心
2007年第2期160-164,共5页
Journal of Wuhan University:Natural Science Edition
基金
重庆市自然科学基金(2006AC0002)
重庆文理学院校内基金资助项目(Y2004HH30)
关键词
邻二甲苯
红外光谱
密度泛函
o-xylene
infrared spectrum
DFT（density functional theory）
