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.
出处
《光散射学报》
北大核心
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)
关键词
柠檬酸
振动光谱
频率归属
citric acid
vibrational spectra
frequencies assignments
