为了研究硫氰酸铵溶液的喇曼光谱特征,采用HartreeFock方法在631G(d)基组水平上对硫氰酸根离子的几何结构进行了优化,并在此基础上计算了该离子的喇曼光谱,实验中测量了不同浓度的硫氰酸铵溶液的喇曼光谱,发现SCN-的浓度和对应的喇曼峰强度间存在线性关系。结果表明,SCN- 的喇曼振动基频实验值(752cm-1)与理论值(740cm-1)的绝对偏差和相对误差都较小,而另一喇曼特征区域则出现不同程度的包络。该研究结果将有助于工业上硫氰酸铵溶液含量的测试。

In order to study Raman spectral characteristics of ammonium thiocyanate solution,geometry of SCN- was optimized based on 631G(d) basis set and its Raman spectra was calculated using HartreeFock (HF)method. The Raman spectra of ammonium thiocyanate solution with different concentrations were measured experimentally. It was found that the relationship between the concentration of SCN- and the corresponding Raman peakintensity waslinear.The results show that absolute error and relative error of the experiment result(752cm-1)and the theoretical calculation (740cm-1) of Raman vibrationalfrequency of SCN- is a little. However,envelopes appear in another Raman region.The resultsprovide a help for measurement of ammonium thiocyanate solution withdifferent concentrations inindustry.