JAHN-TELLER EFFECT IN LIQUIDS - GENERAL-PRINCIPLES AND A MOLECULAR-DYNAMICS SIMULATION OF THE CUPRIC ION IN WATER
JAHN-TELLER EFFECT IN LIQUIDS - GENERAL-PRINCIPLES AND A MOLECULAR-DYNAMICS SIMULATION OF THE CUPRIC ION IN WATER
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DOI：
10.1103/physrevlett.69.2435
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发表时间：
1992-10-19
影响因子：
8.6
通讯作者：
WANG, XR
中科院分区：
文献类型：
--
作者：
CURTISS, L;HALLEY, JW;WANG, XR
我们讨论了溶液中离子的溶剂化壳与姜-泰勒效应有意义关联的一般条件。与固体中的姜-泰勒效应不同，在最长的时间尺度上不存在溶剂化壳的扭曲。在中间时间尺度上，溶剂化壳表现为立方（O(h)）对称，在最短时间尺度上表现为Jahn-Teller畸变（D4h）。对一个模型的分子动力学模拟表明，在这个模型中，扬-泰勒势的参考系随时间旋转，它展示了这些特征，并显示了所涉及的时间尺度如何随势的参数而变化。
We discuss the general conditions under which a Jahn-Teller effect can be meaningfully associated with the solvation shell of an ion in solution. Unlike the Jahn-Teller effect in solids, no distortion of the solvation shell exists on the longest time scales. On intermediate time scales, the solvation shell exhibits cubic (O(h)) symmetry and on the shortest scales it shows the Jahn-Teller distortion (D4h). A molecular-dynamics simulation of a model in which the frame of reference for the Jahn-Teller potential rotates in time exhibits these features and shows how the time scales involved vary with parameters in the potential.