二元低价铟溴化合物结构不稳定的从头算研究

Ab initio studies on the instability of binary indium bromides

应用较大基组的从头算法，以八配位立方构型多面体为例，研究了二元低价铟溴化合物不稳定性的微观结构原因，分析了构型的势能曲线状况和分子轨道性质．结果表明， 高对称的八配位立方构型多面体势能曲线异常平缓且分布各向异性，中心力场很弱，导致构型极易在外界因素的影响下发生变化．二元低价铟溴化合物具有无机固态化合物中少见的二阶Ｊａｈｎ－ Ｔｅｌｌｅｒ

In order to elucidate the unusual chemical sensitive of binary indium bromides, the potential energy surface of the model complex InBr 8 7- has been studies by means of ab initio all-electron calculation with larger basis sets. The configuration is local maximum of the energy surface and crystal potential around In + is soft, allowing small spontaneous distortions as a result of a second-order Jahn-Teller instability.