摘要
采用B3LYP混合泛函和6-311G基函数组,并对重原子和轻原子使用离散函数和极化函数,利用密度泛函理论计算了2-巯基噻二唑的分子振动频率。实验测量了2-巯基噻二唑分子的拉曼、红外光谱,以实验频率为标准对分子内力场进行了标度,采用简正振动分析方法得到了各振动模的势能分布,从而对该分子的振动频率归属做出了全面指认。
The vibrational spectra of 2-mercapto-thiadiazole（MTD） were calculated by the density functional theory（DFT） with B3LYP complex function and basis set 6-311G,diffuse function and polarization function added to heavy atoms and light atoms.The Raman and FT-IR spectra of MTD were measured experimentally.Based on the experimental frequencies,the internal force filed was scaled and the potential energy distribution of each mode was worked out by normal mode analysis.Thereafter we got a detailed assignment of the vibrational frequencies of MTD.
出处
《光散射学报》
北大核心
2010年第1期6-10,共5页
The Journal of Light Scattering
基金
2007河南省科技计划项目(072300410330)
关键词
2-巯基噻二唑
拉曼和红外光谱
简正振动分析
频率归属
2-mercapto-thiadiazole
Raman and FT-IR spectra
normal mode analysis
frequencies assignments
