量子化学研究多硫化氢的分子结构和红外光谱（英文）

Quantum Chemical Predictions of Molecular Geometries and IR Spectra of Polysulfanes

利用二阶微扰理论在6-311+G**的基组上对硫在酸性气体H2S中溶解得到的9种多硫化氢进行了几何构型全自由度优化,并计算键长、键角、振动频率,同已有的红外光谱试验数据进行了比较,计算结果与试验结果一致。同时指认了9种分子的所有振动模式。

We have predicted the optimized geometries and infrared spectrum of gaseous polysulfanes at second-order Mller-Plesset perturbation theory（MP2）level with the 6-311＋G＊＊basis set.The bond lengths,bond angles and torsion angles are gotten.These values of IR spectra are partly compared with the experimental frequencies and previously calculated results.The vibrational spectra of are thoroughly analyzed by assigning the normal vibrational modes.