Polymerization of silicate and aluminate tetrahedra in glasses, melts, and aqueous solutions--I. Electronic structure of H 6 Si 2 O 7 , H 6 AlSiO 7 1- , and H 6 Al 2 O 7 2-

Details Polymerization of silicate and aluminate tetrahedra in glasses, melts, and aqueous solutions--I. Electronic structure of H 6 Si 2 O 7 , H 6 AlSiO 7 1- , and H 6 Al 2 O 7 2- Polymerization of silicate and aluminate tetrahedra in glasses, melts, and aqueous solutions--I. Electronic structure of H 6 Si 2 O 7 , H 6 AlSiO 7 1- , and H 6 Al 2 O 7 2-

Mar 1980

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1980gecoa..44..491d&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 44, Issue 3, pp.491-511

Mathematics

Logic

17

Scientific paper

As part of a study of the effect of geologically common network modifiers on polymerization in silicate melts, glasses, and silica-rich aqueous solutions, we have studied the energies, electronic structures, and inferred chemical properties of IV T-O- IV T linkages in the tetrahedral dimers H 6 ,Si 2 O 7 , H 6 AlSiO 7 1- , and H 6 Al 2 O 7 2- using semi-empirical molecular orbital theory (CNDO/2). Our results indicate that the electron donating character of the bridging oxygen, O(br), linking two tetrahedra increases with increasing T-O(br) bond length but decreases with decreasing T-O(br)-T angles and increasing O-T-O(br) angles. This increase or decrease of the donor character of O(br) coincides with an increase or decrease of the affinity of O(br) for hard acceptors. The calculated electronic structure for the H 6 Si 2 O 7 molecule is compared with the observed X-ray emission, absorption, and photoelectron spectra of quartz and vitreous silica; the reasonable match between calculated and observed oxygen K emission spectra of vitreous silica supports our assertion that non-bonded O(br) electron density energetically at the top of the valence band controls the chemical reactivity of IV T-O- IV T linkages in polymerized tetrahedral environments.

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