硫酸铵溶液的拉曼光谱特征及其产生机理研究

Research on Raman Spectral Characteristics and Mechanism of Ammonium Sulfate Solution

实验研究了硫酸铵溶液的拉曼光谱特征,得到了硫酸铵溶液中SO2-4的几种典型拉曼特征峰,发现SO2-4浓度和对应的拉曼峰强度间存在线性关系,根据实验结果建立了拉曼光谱参数与离子浓度间的关系数据库。理论上通过Gaussian 03和Hartree-Fock方法(从头计算)对SO2-4的几何结构进行优化并计算出该离子的振动基频,将得到的理论振动基频与实验结果进行比较,发现实验与理论计算结果吻合较好。研究结果证实了利用拉曼光谱技术对硫酸铵进行定量分析的可行性,对工业上鉴别铵盐类别、精确测量不同铵盐含量、生产铵盐等均具有一定的参考价值。

Raman spectral characteristics of ammonium Raman peaks of SO4^2- in ammonium sulfate solution sulfate solution are studied experimentally and several typical are obtained. There is a linear relationship between the concentration of SO4^2- and the corresponding Raman peak intensity. A relational database between the Raman spectral parameters and the ion concentrations is built according to the experimental results. In order to validate the experimental results, the geometry of SO4^2- is optimized and the Gaussian 03 and Hartree-Fock methods （ab initio calculation） vibrational frequency of the ions is calculated by Through the comparison between the theoretical vibrational frequency and the experimental results, it is found that the experimental results and the theoretical calculations coincide quite well. The results confirm the feasibility of Raman spectroscopy for the quantitative analysis of ammonium sulfate. It also has some reference value on identifying ammonium category, measuring different salt content precisely, producing ammonium salt and so on.