中文摘要：

利用太赫兹时域光谱技术（THz—TDS）在室温下对两种抗肿瘤维生素类药物维甲酸和叶酸在0．2～1．8THz范围内进行了光谱测量，得到对应的吸收谱和折射率谱，发现叶酸和维甲酸在太赫兹波段都有明显的特征吸收峰，可作为其在太赫兹波段的指纹谱用于药物分子识别。同时，采用Gaussian03软件进行了单分子的密度泛函理论模拟，模拟中采用B3LYP结合高斯型基组6-31G（d，P），理论计算与实验结果基本吻合。另外，采用Gaussian．View3．0对叶酸和维甲酸在THz波段的特征吸收峰进行了指认。结果证明：利用太赫兹光谱技术结合密度泛函理论模拟对两种抗肿瘤维生素类药物分子识别及其新药研制具有一定的参考意义。

英文摘要：

The absorption spectra of folic acid and retinoic acid were measured in 0.2-1.8 THz using terahertz time-domain spectroscopy （THz-TDS） system at room temperature, and the refractive index was obtained as well. Experimental results indicate that folic acid and retinoic acid both have distinct absorption features in the THz region, which can be used as fingerprints for the molecular recognition. At the same time, the Gaussian03 was used for isolated-molecule simulation, the density function B3LYP and Gaussian-type basis set 6-31 G （d,p） were chosen to perform all the theoretical simulations. Experimental results were in good agreement with the simulation. Meanwhile, the vibration modes for different absorption peaks of folic acid and retinoic acid were recognized by using Gaussian-View3.0. This work could be as certain references in kind of vitamin molecules recognition and new medicine research.