非线性光学苦味酸L-天冬酰胺（LASP）晶体的因子群分析与超极化率研究
Factor group analysis and hyperpolarizability studies of nonlinear optical L-asparaginium picrate (LASP) crystals.
作者信息
Srinivasan P, Kanagasekaran T, Gopalakrishnan R
机构信息
Department of Physics, Anna University, Chennai 600025, India.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 15;71(2):592-6. doi: 10.1016/j.saa.2007.12.044. Epub 2008 Jan 17.
The factor group analysis and the hyperpolarizability study were carried out for the L-asparaginium picrate (LASP) single crystals to explore the possible vibrational modes and the microscopic nonlinearity by the density functional triply parameter hybrid model DFT/B3LYP using GAUSSIAN 98W, respectively. The HF/6-31G (d,p) basis set has been employed. The calculated first order hyperpolarizability of LASP is 4.815 x 10(-29)esu. The Fourier transform infrared (FTIR) spectroscopic studies were performed for identifying different functional groups present in the compound.
为了分别通过使用GAUSSIAN 98W的密度泛函三参数混合模型DFT/B3LYP探索L-天冬酰胺苦味酸盐（LASP）单晶可能的振动模式和微观非线性，进行了因子群分析和超极化率研究。采用了HF/6-31G(d,p)基组。计算得到LASP的一阶超极化率为4.815×10(-29) esu。进行了傅里叶变换红外（FTIR）光谱研究以识别该化合物中存在的不同官能团。
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