摘要
采用量子化学半经验方法RHF/PM3对两种测定磺胺的关联结构和胍系的关联结构进行构型优化和振动分析,证明其结构的稳定性,并用RHF/PM3-CIS方法分别计算了它们的荧光光谱,所得结果与实实值基本一致.
The semi-empirical method RHF/PM3 of quantum chemistry, has been applied to geometric optimization and vibration analysis of two sulfonamides and a guanamine separately. It has proved the stability of these molecules. The fluorescence spectra of the three different molecules are calculated by RHF/PM3-CIS method. These results are fundamentally consistent with experimental data.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第5期591-593,共3页
Journal of Sichuan Normal University（Natural Science）
关键词
磺胺
胍
CIS方法
荧光光谱
Sulfonamides
Guanamine
Fluorescence spectra
CIS method
