氨基酸分子太赫兹吸收谱与量子化学计算

摘要

This paper got the absorption spectrums of L -glutamic acid samples and arginine samples by THz time domain spec-troscopy.At the same time,it got THz absorption spectrums of L -glutamic acid and arginine molecules by the quantum chemical cal-culation analysis software Gaussian09 and DFT theory calculation.Then,this paper compared the absorption spectrums of simulation and experiment and observed the position and number of absorption peak.THz time -domain spectroscopy is a new coherent detection technology because it has high noise ratio in the range of 3THz and no damage to the biological activity of molecular structure.The result of simulation agreed well with experiment,but the result of simulation as high frequency offset frequency.%该文利用 THz 时域光谱仪得到 L －谷氨酸样品与精氨酸样品的太赫兹吸收谱，并运用量子化学计算分析软件Gaussian 09和 DFT 理论计算了 L －谷氨酸与精氨酸分子的太赫兹吸收谱，将仿真与实验的光谱进行对比，观察两者吸收峰位置和数量，得到 L －谷氨酸与精氨酸的光谱特性。结果表明，THz 时域光谱技术在3 THz 内具有性噪比高，对生物分子结构活性无破坏等优点，是新兴的相干检测技术。仿真与实验的结果比较吻合，但仿真频率向的高频有偏移。