Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO2)(n) oligomers as a key to understanding the remarkable dielectric properties of TeO2 glasses.
作者： Mikhail Smirnov , Andrei Mirgorodsky , Olivier Masson , Philippe Thomas
DOI: 10.1021/JP303014K
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摘要: The effects of intermolecular interactions TeO(2) molecules in the (TeO(2))(n) oligomers on polarizability (α) and second hyperpolarizability (γ) are investigated by use a density functional method. A significant distance dependence both quantities is observed. huge dissociation-induced enhancement analyzed terms molecular orbital evolution. It shown that obtained results can provide new look at microscopic origin extraordinary dielectric properties glass.
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