摘要
对3种有机磷农药化合物分子进行了理论研究。采用量子化学B3LYP方法,对3种有机磷化合物进行几何构型优化,采用的基组水平为6-31G。并对该类化合物进行振动分析,得出稳定的基态。最后采用单激发组态相互作用(CIS)方法,在6-31G基组水平下,计算其荧光光谱。计算所得荧光光谱与文献值较吻合。所有计算均采用Gaussian03程序。
The compounds molecule of three kinds of organophosphorus pesticides are studied theoretically. The geomet-ric configurations of three organophosphorus compounds are optimized by B3LYP method of quantum chemistry on basis setlevel 6-31G. Vibrational analysis is completed for the compounds, and steady ground state is obtained. And then fluorescentspectra are calculated by singly excited configuration interaction method （CIS） on basis set 6-31 G. The calculated results arein accordance with the fluorescent spectra in the reference. All calculations use the Gaussian 03 program.
出处
《四川理工学院学报（自然科学版）》
CAS
2014年第6期13-15,共3页
Journal of Sichuan University of Science & Engineering(Natural Science Edition)
基金
绿色催化四川省高校重点实验室项目(LYJ1305)
关键词
荧光光谱
量子化学
fluorescent spectra
quantum chemistry
CIS
