Quantum-chemical study of potassium and ammonium hexafluorozirconates

被引：0
作者：
E. I. Voit
A. V. Voit
V. Ya. Kavun
V. I. Sergienko
机构：
[1] Russian Academy fo Sciences,Institute of Chemistry, Far East Branch
来源：
Journal of Structural Chemistry | 2004年 / 45卷
关键词：
quantum chemistry; hexafluorozirconates; F NMR; ionic mobility; ab initio;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A number of fluorozirconate clusters serving as structural models for K2ZrF6 and (NH4)2ZrF6 crystals were investigated by the Hartree-Fock ab initio method. Based on the results of quantum-chemical calculations it is shown that the differences in the structure of these compounds and in the behavior of the temperature dependence of the second moment of the 19F NMR spectra are due to differences in the binding between the cation and anion sublattices. A mechanism responsible for ionic mobility is suggested.
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页码：610 / 616
页数：6
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