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本文将前人对硅烷类分子中Si—H红外吸收光谱实验结果和我们对其键长、键级的量子化学计算结果进行综合分析,得到了一个计算Si—H伸缩振动频率的半经验公式:v~2=1.635×10~7·P·R~(-3/2)+7.458×10~(-2)。用该公式对七种硅烷类分子的计算得到了满意的结果,平均偏差不超过0.4%。
In this paper, the previous experimental results of Si-H infrared absorption spectra of silane molecules and our quantum chemical calculation results of bond length and bond-level were comprehensively analyzed. A semi-empirical formula for calculating the frequency of Si-H stretching vibration was obtained. v ~ 2 = 1.635 × 10 ~ 7 · P · R ~ (-3/2) + 7.458 × 10 ~ (-2). The formula was used to calculate the seven kinds of silane molecules with satisfactory results, the average deviation of not more than 0.4%.