摘要
实验测量了2-巯基-5-甲基-1,3,4-噻二唑分子的拉曼和红外光谱,采用B3LYP混合泛函和6-31+G(d,p)基函数组,计算了该分子的最稳定构型和振动频率。以实验频率为标准采用简正振动分析方法得到了该分子各振动频率的势能分布,从而对其振动频率归属做出了全面地指认。
The Raman and FT-IR spectra of 2-Mercapto-5-methyl-1, 3, 4-thiadiazole （MMTD） were measured experimentally. The vibrational spectra of MMTD were calculat- ed by the density functional theory（DFT）with B3LYP complex function, adopting the 6-31＋G（d, p） basis set. Based on the experimental frequencies, the potential energy dis- tribution of each frequency was worked out by normal mode analysis. Thereafter we got a detailed assignment of the vibrational frequencies of MMTD.
出处
《光散射学报》
北大核心
2012年第4期381-387,共7页
The Journal of Light Scattering
基金
2011年洛阳市科技发展计划项目(1101041A)
