物理化学学报2012，Vol.28Issue(7)：1579-1585,7.DOI:10.3866/PKU.WHXB201204201
丙氨酸晶体太赫兹振动光谱的实验和理论研究
Experimental and Theoretical Investigations on the Terahertz Vibrational Spectroscopy of Alanine Crystal
摘要
Abstract
The terahertz absorption and Raman scattering spectra of an alanine crystal in the range of 0.2-2.6 THz were obtained using terahertz time-domain spectroscopy and low-frequency Raman spectroscopy. The results indicated that there were four vibrational modes in this low-frequency region. Two modes were Raman active whereas the other two were both infrared and Raman active. A theoretical investigation on the periodic structure of alanine was performed using a self-consistent field crystal orbital method based on the B3LYP hybrid density functional. By comparing the experimental and theoretical results, irreducible representations were assigned to the corresponding peaks in the spectra. It was indicated that the vibrational modes in this low-frequency region were mainly torsion or rocking modes involving inter-molecular hydrogen bonds which have been described using schematic representations.关键词
丙氨酸晶体/太赫兹吸收光谱/太赫兹拉曼光谱/氢键/密度泛函理论Key words
Alanine crystal/ Terahertz absorption spectrum/ Terahertz Raman spectrum/ Hydrogen bond/ Density functional theory分类
化学化工引用本文复制引用
王果,王卫宁..丙氨酸晶体太赫兹振动光谱的实验和理论研究[J].物理化学学报,2012,28(7):1579-1585,7.基金项目
国家重点基础研究发展规划项目(973) (2007CB310408)资助 （973）
