title: Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass.
abstract: The structure and spectroscopic properties of B 2O 3 glass are examined from a theoretical point of view by using a model of 20 B 2O 3 molecules at the DFT/6-31G* level of theory and no predetermined constraints. Useful results are deduced regarding the structure, the fraction of boroxol rings, and the infrared and Raman spectra.
authors.affiliation: Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 116 35 Athens, Greece.
authors.forename: D G
authors.initials: DG
authors.lastname: Liakos
authors.forename: E D
authors.initials: ED
authors.lastname: Simandiras