Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass.
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.
Liakos
D G
DG
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Avenue, 116 35 Athens, Greece.
Simandiras
E D
ED