中文摘要：

对胸腺嘧啶晶体的拉曼光谱进行了实验测量。考虑到胸腺嘧啶晶体分子之间形成氢键会对分子拉曼光谱产生影响，文章运用了DFr理论分别计算了气相状态、加入两个水分子模拟分子间氢键（dehydrates态）和氢键二聚体（dimer态）的胸腺嘧啶分子的拉曼光谱。结果表明：在氢键作用下，dehydrates态和dimer态在频率1691cm-1、1734cm-1、3468cm-1和3509cm-1处都发生了红移；600cm-1以下频段，dehydrates态和dimer态拉曼活性较弱，与实验结果有很大差距；分子问氢键作用对拉曼光谱的影响主要在1500cm-1以下的低频部分，对2000cm-1以上的高频部分影响不大；采用胸腺嘧啶分子dimer态计算拉曼光谱，大部分频率分布比dehydrates更接近实验值，使得氢键二聚体模型更适合于胸腺嘧啶分子的拉曼光谱计算．

英文摘要：

The Raman spectrum of thymine crystal is measured experimentally in this paper. Considering that the H - bond formed between molecules of thymine cart affect their Raman spectra, DFT is employed to calculate the Raman spectrum of thymine molecules in gas phase, dehydrates and dimer. The result shows： effected by hydrogen bonding, both dehydrates and dimer produce red - shift at frequency of 1691cm - 1, 1734cm - 1 , 3468cm - 1 and 3509cm - 1 ; both dehydrates state and dimer state are weaker in Raman activity under 600cm - 1 frequency, which exists a big gap with the experimental result; The effect of hydrogen bonding molecules has major impact on the Raman spectrum of thymine at low - frequency under 1500cm - 1 and has little influence at high - frequency above 2000 cm- 1. Most frequency distribution of Raman spectra at dimer state is closer to the experimental data than that at dehydrates state, which shows that dimer state is more suitable for the calculation of the Raman spectra of thymine.