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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。
The second order perturbation theory was used to optimize the geometrical configuration of the nine kinds of polysulfides obtained by dissolving sulfur in acidic gas H2S on a 6-311 + G ** basis set. The bond length, bond angle , Vibration frequency, with the existing infrared spectrum test data were compared, the calculated results are consistent with the test results. At the same time, all vibration modes of nine molecules are identified.