胸腺嘧啶振动光谱的DFT理论研究及与实验结果的比较

文章运用DFT(density functional theory，密度泛函理论)计算了Th(Thymine, 胸腺嘧啶)的分子振动光谱，计算时，作者采用了B3LYP混合泛函和6-31G基函数组, 并对重原子和轻原子使用离散函数和极化函数;考虑到胸腺嘧啶晶体粉末中每两个分子之间可能形成氢键，作者加入两个水分子来模拟晶体内分子间氢键的影响。同时，在实验上测量了胸腺嘧啶的拉曼光谱和红外光谱，理论计算结果与实验结果基本一致，结果表明，同已报道的计算结果相比，文章的计算结果总体上更接近实验值。通过理论和实验数据的比较分析，对胸腺嘧啶的每个振动模式进行了归属。

Vibrational Spectra of Thymine Calculated from DFT and Their Comparison with Experimental Results

The vibrational spectra of thymine were predicted by density functional theory (DFT). In the calculation B3LYP complex function, and diffuse function and polarization function were added to heavy atoms and light atoms. Taking the effects of H-bonds into consideration, the authors added two water molecules in our calculation and simulated the case of forming H-bonds in crystal thymine. Whilst the Raman and infrared spectra of thymine were recorded, and the spectra of thymine calculated from DFT agree with the experimental results. The calculation results in the present paper are more approximate to the experimental data than ever reported. The vibrational modes of thymine were assigned.