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中文摘要：
对碱金属氟铝酸盐系几种典型晶体的拉曼光谱进行研究，并用量子化学从头计算方法以氟铝酸盐为对象构建一些超分子形式的离子团簇，采用Restricted Hartree-Fock（RHF）自洽场方法和基组6-31G（d）对其进行优化，在相同基组和方法条件下，计算其拉曼振动频率及其拉曼活性，将实验结果与计算值进行对比分析。结果表明，拉曼位移能够准确反映微观环境的差异或超分子聚集数，即随超分子聚集数的增加，Al—F对称伸缩振动频率的计算值越接近实验值。
英文摘要：
The Raman spectra of several typical crystals of alkali fluoroaluminate system were studied. Ab initio calculation of quantum chemistry was used to construct several super molecule model clusters. Restricted Hatree-Fock method （RHF） with the basis set of 6-31G（d） was applied to optimize the geometry of fluoroaluminate model clusters. The wavenumbers of Raman-active modes and Raman optical activity （ROA） were calculated under the same method with the same base set after geometric optimization. The calculation results were compared with the experimental data. The results show that the delicate variation of micro-environment or super molecular number can be correctly resolved by Raman shift. That is, the calculated Raman wavenumber of Al--F symmetric stretching vibration is much closer to experimental data when super molecular number gradually increases.
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