柠檬酸分子振动光谱研究  

Investigation on the Vibrational Spectra of Citric Acid

作　　者：陶亚萍[1] 吴义芳[2] 韩礼刚[1] 刘照军[1] 

机构地区：[1]洛阳师范学院物理与电子信息学院,洛阳471022 [2]菏泽学院化学化工系,菏泽274015

出　　处：《光散射学报》2015年第3期256-262,共7页The Journal of Light Scattering

基　　金：NSFC-河南人才培养联合基金(U1204109);洛阳市科技发展计划项目(1101041A);河南省科技攻关项目(142102210109)

摘　　要：实验测量了柠檬酸分子的拉曼与红外光谱,利用密度泛函B3LYP方法和6-311G(d,p)基函数组,计算了柠檬酸分子的平衡构型、振动频率、拉曼和红外强度,并利用GAR2PED程序得到了各振动模的势能分布,从而对其振动频率归属做出了全面指认。同时分析了分子间的氢键对光谱的影响。The Raman and infrared spectra of Citric Acid were measured. The molecular equilibrium geometries,vibrational frequencies, Raman and infrared intensity of Citric Acid were calculated by B3LYP method and 6-311G（d,p）basis set. The potential energy distribution of the vibrational mode was obtained by the GAR2PED program,thus making a comprehensive identification on the vibration frequency assignment. At the same time, the influence of intermolecular hydrogen bonding to the spectrum was analyzed.

关 键 词：柠檬酸 振动光谱 频率归属 

分 类 号：O657.37[理学—分析化学]