水溶液衍射实验的数据处理及解析  

X-ray diffraction experimental data treatment and analysis on aqueous solution

作　　者：徐继香[1,2] 房艳[1] 房春晖[1] 

机构地区：[1]中国科学院青海盐湖研究所,青海西宁810008 [2]中国科学院研究生院,北京100049

出　　处：《计算机与应用化学》2009年第5期553-556,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(20873172);科技部“973”计划前期研究专项(2008CB617612)

摘　　要：用θ-θ型X射线衍射仪测定323 K Na_2SO_4·2OH_2O溶液。叙述用Origin和KURVLR程序处理散射数据,获取溶液结构函数和径向分布函数的方法和步骤。用Gaussian多峰拟合法去卷积径向分布函数曲线上的弥散峰,拟合曲线与实验曲线吻合,其结果可解析径向分布函数。根据Na_2SO_4晶体结构和文献报道的水分子、Na^+和SO_4^(2-)水合结构确定曲线上各散射峰对应的作用项。X-ray diffraction experiment was carried out to study the Na2SO4 · 2OH2O aqueous solution at 323K with θ-θ type diffractometer. The authors described the methods and processes of obtainment of solution structure function and radial distribution function （RDF） by treating scattering data using Origin and KURVLR programs. RDF＇s diffusion peaks were dealt with by using Ganssian multi-peak fitting method. The fitting data corresponded with the experiment data, which could analyze RDF. The interaction pairs of every scattering peak were determined according to the crystal structure of Na2 SO4 and hydrated structure of water, Na^＋ , SO4^2- data reported in the literatures.

关 键 词：多峰拟合 径向分布函数 水合结构 数据处理 

分 类 号：O645[理学—物理化学]