硫氰酸铵溶液的喇曼光谱理论与实验研究  

Theoretical and experimental study on Raman spectra of ammonium thiocyanate solution

作　　者：叶勇[1] 刘莹[1] 孙松[1] 

机构地区：[1]江苏师范大学物理与电子工程学院,徐州221116

出　　处：《激光技术》2015年第2期280-283,共4页Laser Technology

基　　金：江苏省科技厅科技计划资助项目(BY2012084);江苏省大学生创新训练计划资助项目(12ssjcxzd29)

摘　　要：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.

关 键 词：光谱学 喇曼光谱 HARTREE-FOCK方法 硫氰根离子 振动基频 

分 类 号：O657.37[理学—分析化学]