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采用从头计算方法 ,计算了反式和顺式聚乙炔的氢原子在垂直于聚乙炔分子面方向振动的红外光谱 计算表明 ,Gibson等用红外吸收实验所测得的谱线的确是聚乙炔的CH面外振动产生的谱线 经 10 0℃长时间加热后 ,顺式聚乙炔变为反式聚炔 ,但波数为 74 0cm- 1 的谱线仍保留 5 %的强度
The ab initio calculation method was used to calculate the infrared spectra of the hydrogen atoms of trans and cis polyacetylene vibrating in the direction perpendicular to the plane of polyacetylene. The results of Gibson et al. External vibration generated by the line after heating at 10 0 ℃ for a long time, cis-polyacetylene into trans-poly-acetylene, but the wavenumber of 74 0cm-1 of the line still retains 5% of the intensity