Journal of Physical Chemistry A, Vol.112, No.34, 7881-7886, 2008
Theoretical study of glass systems using molecular electronic structure theory. 2. Structure and spectroscopy of the B2O3 glass
The structure and spectroscopic properties of B2O3 glass are examined from a theoretical point of view by using a model of 20 B2O3 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.