Sun Z H, Zhang L, Xu D, Wang X Q, Liu X J, Zhang G H
Institute of Crystal Materials, State Key Lab of Crystal Materials, Shandong University, Jinan 250100, PR China.
Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 15;71(2):663-8. doi: 10.1016/j.saa.2008.01.024. Epub 2008 Feb 1.
Fourier transform infrared and Raman spectra of the nonlinear optical crystal, L-arginine trifluoroacetate (L-arginine.CF3COOH, abbreviated as LATF) have been calculated by the first-principles calculation and investigated in experiment. The calculated results are slightly different from those experimental values because of the distinction resulted from the intermolecular hydrogen bonds. The role of this type of intermolecular interaction on the crystal vibrational spectra and nonlinear optical properties has been discussed. The absorption-edge on the IR side has been estimated by the theoretical approach on basis of the calculated infrared spectrum, which will be meaningful for further research on NLO crystal.
通过第一性原理计算得出了非线性光学晶体L-精氨酸三氟乙酸盐（L-精氨酸·CF3COOH，简称为LATF）的傅里叶变换红外光谱和拉曼光谱，并进行了实验研究。由于分子间氢键导致的差异，计算结果与实验值略有不同。讨论了这种分子间相互作用对晶体振动光谱和非线性光学性质的作用。基于计算得到的红外光谱，通过理论方法估算了红外侧的吸收边，这对进一步研究非线性光学晶体具有重要意义。
