The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion
The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion
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离子晶格对多原子离子电子结构的影响。
DOI：
10.1071/ch9661567
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发表时间：
1966
影响因子：
1.1
通讯作者：
E. Nunn
中科院分区：
文献类型：
--
作者：
Rd Brown;E. Nunn
用VESCF分子轨道方法研究了三碘化铯和四苯基三碘化镓中三碘阴离子在其结晶环境中的电子结构，揭示了晶格对电子结构的影响。计算的总价电子能量作为中心碘原子核位置的函数，提供了对两个晶体中观察到的阴离子几何形状的理解。能量图还表明，三碘化物的不对称伸展在晶体中是强烈的非谐。在观察到的碘：碘键长度和计算的键级之间存在令人满意的相关性。
A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.