单冰晶石微结构与拉曼光谱特征研究

本文以单冰晶石中的AlF4-基本结构单元为基础,构建了系列团簇,采用Restricted Hatree-Fock(RHF)量子化学自洽场方法和6-31G(d)基组对团簇进行优化,并在相同的方法和基组条件下计算分子振动频率及其拉曼活性,证实AlF4-结构中Al-F键的对称伸缩振动峰位在622cm-1附近。同时,用高温拉曼光谱仪原位实测了单冰晶石成分的物质及其熔体的常温和高温拉曼光谱,研究表明,在升温过程中有单冰晶石相生成,此外,分析了其结构及其振动光谱随温度的变化。

Study of micro structure and Raman spectroscopic characteristics of sodium aluminum tetrafluoride

Corner-bridged,edge-bridged and face-bridged type micro-structures were designed to construct various clusters of tetrafluoride.Restricted Hatree-Fock method(RHF)with the basis set of 6-31G(d)was applied to geometrically optimize these clusters.Wavenumbers of Raman-active modes and Raman optical activities(ROA)were calculated under the same method with the same basis set after geometric optimization.Raman spectra of tetrafluoride in solid and liquid states from room temperature to 1123 K were measured to observe the structural variation during the process of being heated.And the results of experiment and calculation were compared,as can help to establish the basis of study on tetrafluoride in high temperature.