【摘要】 本文对1,4-萘醌进行了太赫兹时域光谱,远红外吸收光谱及低频拉曼散射谱的测试研究。1,4-萘醌的太赫兹吸收光谱与远红外谱仪测得的光谱取得了在1.75 THz(58.3 cm-1)/1.63 THz(54.3 cm-1)等处吸收峰位基本相同、两者相互佐证和补充的结果。将太赫兹和远红外吸收谱与低频拉曼散射谱进行比较,表明两种选择机制不同的光谱在1.04,1.72和4.59 THz等处的峰位基本重合,结合群论的不可约表示理论分析,表明该样品在低频波段具有拉曼活性和红外活性的振动属性(A1、B1或B2)。采用Gaussi-an03软件的密度泛函理论B3LYP函数和6-311基组模拟单分子红外与拉曼光谱,结合实验分析,对部分分子基团或原子振转模式给与了指认。更多还原

【Abstract】 In this paper,1,4-naphthoquinone was studied by terahertz time-domain spectroscopy,far-infrared absorption spectrum and low-frequency Raman scattering.THz absorption spectra and far-infrared spectrum of 1,4-naphthoquinone are obtained absorption peaks which is basically the same at 1.75 THz(58.3 cm-1) / 1.63 THz(54.3 cm-1),the two are mutually supporting and complement the results.Comparison of the terahertz,far-infrared absorption spectra and low-frequency Raman scattering spectra shows that the selection mechanism of two different spectra at 1.04,1.72 and 4.59 THz,etc.,which are largely overlapping peaks.Combination of the irreducible representation of group theory analysis indicates that the sample in the low-frequency band have Raman active and infrared active vibration properties(A1,B1 or B2).Using density functional theory B3LYP function and the basis sets 6-311 of Gaussian03 software,we have simulated infrared and Raman spectra of single molecules.combining with Experimental analysis,we give vibrational mode of identification about some molecular or atomic groups.更多还原