Physical Department, Saint-Petersburg State University, 198504 Petrodvorets, Russia.
J Phys Chem A. 2012 Sep 20;116(37):9361-9. doi: 10.1021/jp303014k. Epub 2012 Sep 7.
The effects of intermolecular interactions of TeO(2) molecules in the (TeO(2))(n) oligomers on the polarizability (α) and second hyperpolarizability (γ) are investigated by the use of a density functional method. A significant intermolecular distance dependence of both quantities is observed. The huge dissociation-induced polarizability enhancement is analyzed in terms of the molecular orbital evolution. It is shown that the obtained results can provide a new look at the microscopic origin of the extraordinary dielectric properties of TeO(2) glass.
通过使用密度泛函方法研究了（TeO2）n 齐聚物中 TeO2 分子的分子间相互作用对极化率（α）和二阶超极化率（γ）的影响。观察到这两个量都具有显著的分子间距离依赖性。通过分子轨道演化分析了巨大的离解诱导极化率增强。结果表明，所得结果可以为 TeO2 玻璃的非凡介电性能的微观起源提供新的认识。
