四种无机矿石的红外光谱计算方法表征

本研究采用Gaussian03计算化学程序软件中3-21G（基组），或6-31G（d）（基组）在HF水平上模拟绘制四种无机物矿石（方解石，金红石，赤铁矿和石膏）主要化学成分的红外谱图。首先使用GaussView搭建分子模型，利用Gaussian03优化其几何结构，然后逐一通过Gaussian03程序软件计算其振动频率。在计算得到的频率值中没有一个虚频，证明得到的红外谱图对应的是优化后的分子结构。通过计算得到的各个无机物矿石的红外谱图经与文献中查得的红外谱图实验数值相对照，得出结论为应用Gaussian03能够普遍较为快速地绘制出无机矿物的红外谱图，如果是非简谐振动的非对称振动模式，则有少数吸收峰位置误差较大，它具有一定的实际对比使用价值。

Computational Methods for Infrared Spectra of Four Minerals

In this research the computational method Gaussian03 HF/3-21G （basis set） or 6-31G（d） （basis set） was carried out to simulate Infrared spectra of main composite of four inorganic minerals （calcite, rutile, hematite and gypsum） Firstly GaussView was applied to build molecular structures and then optimize them with Gaussian03 suite of programs. Then Gaussian03 was performed to obtain vibrational frequencies. No imaginary frequency was given in the calculated results. It proved that these molecular structures were optimized. The calculated Infrared spectrum of each ore was compared with experimental values. The conclusion was that Gaussian03 could quickly calculate IR spectra of inorganic compounds. Some big errors arise from anharmonic antisymmetric vibrational modes. The Gaussian03 is useful in practice for comparison between calculation and experiment.