Quantum mechanical study of pre-dissociation enhancement of linear and nonlinear polarizabilities of (TeO 2) n oligomers as a key to understanding the remarkable dielectric properties of TeO 2 glasses

Mikhail Smirnov, Andrei Mirgorodsky, Olivier Masson, Philippe Thomas

Research outputpeer-review

15 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)9361-9369
Number of pages9
JournalJournal of Physical Chemistry A
Volume116
Issue number37
DOIs
Publication statusPublished - 20 Sep 2012

Scopus subject areas

  • Physical and Theoretical Chemistry

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