Zheng Zhuan-Ping, Fan Wen-Hui
State Key Laboratory of Transient Optics and Photonics, Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an, 710119 China.
J Biol Phys. 2012 Jun;38(3):405-13. doi: 10.1007/s10867-012-9261-0. Epub 2012 Feb 10.
Terahertz absorption spectrum (0.5-4.0 THz) of L-alanine in the solid phase was measured by terahertz time-domain spectroscopy at room temperature. Simulations utilizing gaseous-state and solid-state theory were performed to determine the origins of the observed vibrational features. Our calculations showed that the measured features in solid-state materials could be well understood by considering the crystal packing interactions in a solid-state density functional theory calculation. Furthermore, intermolecular vibrations of L-alanine are found to be the dominating contributions to these measured spectral features in the range of 0.5-4.0 THz, except that located at 3.11 THz.
在室温下，利用太赫兹时域光谱法测量了固相L-丙氨酸的太赫兹吸收光谱（0.5 - 4.0太赫兹）。利用气态和固态理论进行了模拟，以确定所观察到的振动特征的起源。我们的计算表明，通过在固态密度泛函理论计算中考虑晶体堆积相互作用，可以很好地理解固态材料中测量到的特征。此外，发现L-丙氨酸的分子间振动是0.5 - 4.0太赫兹范围内这些测量光谱特征的主要贡献因素，但位于3.11太赫兹处的特征除外。
