摘要
对几种杀虫剂的电子结构和荧光光谱进行了量子化学理论研究。采用B3LYP/6-311+G(D,P)方法对杀虫剂分子进行优化得到其稳定构型。探讨了稳定结构的前线分子轨道能量和原子电荷等。采用组态相互作用(CIS)方法获得了杀虫剂分子的荧光光谱,结果与实验测定值吻合较好,表明这六种杀虫剂的荧光产生机制均源自LUMO-HOMO跃迁。
Theoretical study on electric structure and fluorescence spectra of several kinds of pesticides has been done by quantum chemist .ry method. The stable geometry was obtained by density function theory （DFT） method at the B3LYP/6-311 ＋ G （ D, P） level. Some important properties have been obtained, such as the energies of frontier molecular orbital and the atomic char- ges, et. al. The fluorescence spectra were calculated by configuration interaction （CIS） method. The results were in consistent with tile values of exoerlments. It shows that tile fluorescent mechanism can be ascribed to LUMO-HOMO electron lump.
出处
《阜阳师范学院学报（自然科学版）》
2015年第3期44-47,共4页
Journal of Fuyang Normal University(Natural Science)
基金
安徽省教育厅自然科学基金项目(KJ2013Z266)
安徽高校省级自然科学研究项目(2015KJ010)资助
关键词
杀虫剂
荧光光谱
量子化学
pesticide
fluorescence spectrum
quantum chemistry
