Molecular orbital calculations of quadrupolar coupling of 11B in molecular models of glasses

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Abstract
SCF–MO calculations have been made for borate glasses using B(OH)3 and BH3 as molecular models. These calculations have shown the triangular configurations to be quite stable with large energies required for out‐of‐plane distortions. Variations in the positions of nearest neighbor triangles or other neighboring charges can cause a spread in quadrupole coupling constant consistent with the experimental data. Smaller spreads in coupling can be brought about by changes in B–O bond lengths within the BO3 triangles. Gross bending of the triangles causes only very small changes in coupling.