辅助量子化学计算的红外光谱课堂教学  

The Teaching Method of Infrared Spectroscopy with the Auxiliary Quantum Chemistry Calculation

作　　者：江霞[1] 陈广慧[1] 罗承源[1] 姜喜双[2] 

机构地区：[1]汕头大学理学院,广东汕头515063 [2]辽宁工程技术大学电控学院,辽宁葫芦岛125000

出　　处：《韩山师范学院学报》2015年第6期85-90,共6页Journal of Hanshan Normal University

基　　金：广东省高等学校教学质量与教学改革工程项目(项目编号:2013-2015);广东省研究生示范课程建设项目(项目编号:2015-2017);汕头大学本科教学改革研究项目(项目编号:2013-2015)

摘　　要：传统的化学专业本科生红外光谱课堂教学仅凭黑板和粉笔,授课形式单一,无法展示有机分子中原子的振动模式,学生很难将红外光谱理论联系实验.文章分别采用ChemBioOffice和Gaussian 09量子化学计算程序包,在量子化学半经验和密度泛函理论水平对苯分子进行优化并作振动频率计算,通过可视化软件Gauss View对苯分子的振动模式进行了归属,并采用VEDA4程序进一步分析苯分子红外吸收峰对应的振动模式分布.通过在《波谱分析》课堂教学中加以演示动态的振动模式,可以加深学生对分子红外光谱的理解.The traditional infrared spectrum classroom teaching of undergraduates in chemistry is only conducted by the blackboard and the chalk, which cannot display the vibrational modes of the organic molecules. It is difficult for the students to contact experiment from infrared spectrum theory. In this article, optimization and vibration frequency calculation of benzene molecules were performed using the Chem Bio Office at semi-empirical theoretical level and Gaussian 09 program package at B3LYP/6-31G（d）theoretical level. The vibrational frequencies of benzene molecules were analyzed by using Gauss View software, and the distribution of vibrational modes corresponding to absorption peaks of benzene were analyzed by VEDA4 program. By demonstrating the dynamic vibration modes in class teaching of＂Spectrum Analysis＂course can help students understand the infrared spectrum.

关 键 词：红外光谱 振动模式 量子化学计算 ChemBioOffice GAUSSIAN 09 

分 类 号：O64[理学—物理化学]