title: 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.
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.
authors.affiliation: Physical Department, Saint-Petersburg State University, 198504 Petrodvorets, Russia. smirnomb@rambler.ru
authors.forename: Mikhail
authors.initials: M
authors.lastname: Smirnov
authors.forename: Andrei
authors.initials: A
authors.lastname: Mirgorodsky
authors.forename: Olivier
authors.initials: O
authors.lastname: Masson
authors.forename: Philippe
authors.initials: P
authors.lastname: Thomas