| 邻二甲苯分子结构和红外光谱的DFT研究 |
| |
| 引用本文： | 黎新. 邻二甲苯分子结构和红外光谱的DFT研究[J]. 武汉大学学报(理学版), 2007, 53(2): 160-164 |
| |
| 作者姓名： | 黎新 |
| |
| 作者单位： | 重庆文理学院,化学与环境科学系,重庆,402168 |
| |
| 基金项目： | 重庆市自然科学基金;重庆文理学院校内基金 |
| |
| 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 Onsager 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．
|
| 关 键 词： | 邻二甲苯 红外光谱 密度泛函 |
| 文章编号： | 1671-8836(2007)02-0160-05 |
| 修稿时间： | 2006-09-21 |
The DFT Research on the Molecular Structure and Infrared Spectrum of o-Xylene |
| |
| LI Xin. The DFT Research on the Molecular Structure and Infrared Spectrum of o-Xylene[J]. JOurnal of Wuhan University:Natural Science Edition, 2007, 53(2): 160-164 |
| |
| Authors: | LI Xin |
| |
| Abstract: | 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. |
| |
| Keywords: | o-xylene infrared spectrum DFT(density functional theory) |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
