摘要
采用量子化学半经验方法RHF/PM3对3种临床药物的分子进行结构优化,采用RHF/CIS方法分别计算了它们的 荧光光谱,所得结果与实验值基本一致.
The geometric contignations of three kinds of clinic drag molecules are optimized by semiempirical RHF/PM3 of quantum chemistry. Their fluorescence spectra are calculated by RHF/CIS method. The results are fundamentally consisted with experimental values.
出处
《西南民族大学学报（自然科学版）》
CAS
2005年第1期35-37,123,共4页
Journal of Southwest Minzu University(Natural Science Edition)
基金
黔东南民族师范高等专科学校规划资助课题(2003z001).
关键词
临床药物
CIS方法
荧光光谱
clinic drug molecules
fluorescence spectra
CIS method
