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高压下翠绿亚胺聚合物的理论吸收谱

Keywords: 聚合物,电子态,高压,吸收谱,导电性

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Abstract:

利用改进的Ginder-Epstein模型计算了翠绿亚胺聚合物在参数V4,0取值于1.835.8eV的自洽变分基态并通过芳环扭角的变化来估算聚合物压强,给出了V4,0、芳环扭角及能隙与理论压强之间的变化关系,并作出了不同理论压强下的理论吸收谱.结果表明,随此参数的增大芳环扭角和能隙都缩减而理论压强升高.当理论压强由零压增至饱和压强3.0GPa左右时,翠绿亚胺聚合物π-π*吸收峰由2.01eV蓝移至最小值0.87eV.此理论谱供压力定标参考.

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