摘要
用从头算理论,在B3LYP/6-31G(d)基组水平上对二氯苯3种同分异构体及其阳离子进行了优化计算,得到其稳定构型,从而得到它们的红外振动光谱;计算结果显示,二氯苯的3种同分异构体的电离是对二氯苯中氯原子的电离。通过对所得红外光谱的分析得到,二氯苯3种同分异构体及其阳离子的红外振动谱有很大的差别,氯的位置的不同对偶极矩变化的大小有很大的影响;而且,分子的电离对振动偶极矩的变化产生了较大的影响。
The geometric structure of C7H8OH^＋ was optimized based on ab initio calculation at B3KYP/6-31G（d） level as well as their IR. Through the analysis of the known IR,the three isomers of benzene dichloride and the IR of their positive ion are of great differences. The different locations of chlorine have a strong influence on the dipole moment. In addition, the ionizing of molecules exerts a great influence on the vibration dipole moment.
出处
《光谱实验室》
CAS
CSCD
北大核心
2009年第6期1437-1440,共4页
Chinese Journal of Spectroscopy Laboratory
基金
曲阜师范大学博士科研启动基金资助
