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Jahn-Teller Effect on Binary Indium Bromide─An Ab Initio Study 被引量:3

Jahn-Teller Effect on Binary Indium Bromide ─An Ab Initio Study
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摘要 In order to elucidate the unusual chemical sensitivity of binary indium bromides. thepotential energy surface of the model complex InBr87- has been studied by means of ah initio all-electron calculation with larger basis sets. The configuration is on a local maximum of the energysurface and crystal potential around In+ is soft, allowing small spontaneous distortions as a result ofa second-order Jahn-Teller instability. In order to elucidate the unusual chemical sensitivity of binary indium bromides. thepotential energy surface of the model complex InBr87- has been studied by means of ah initio all-electron calculation with larger basis sets. The configuration is on a local maximum of the energysurface and crystal potential around In+ is soft, allowing small spontaneous distortions as a result ofa second-order Jahn-Teller instability.
出处 《Chinese Chemical Letters》 SCIE CAS CSCD 1999年第11期941-944,共4页 中国化学快报(英文版)
关键词 Binary indium bromides. ah initio calculation potential energy curve. second-orderJahn-Teller effect. Binary indium bromides. ah initio calculation, potential energy curve. second-orderJahn-Teller effect.
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