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.
Предметные области Scopus
- Физическая и теоретическая химия