Abstract
AbstractElectronic structure calculations were performed on model silicate complexes in the presence of a perturbing dielectric field. Solid state dielectric effects were represented by an electrostatic representation of surrounding molecular subunits, which were developed from quantum mechanical electron density distributions. Only minor changes in the molecular geometry of the surface silicate model were noted; however, significant intramolecular charge redistribution and intermolecular interaction energy changes occur in the presence of the perturbing field. Molecular probes of surface absorption show a differential stabilization of donor and acceptor interactions for hydrogen bonding species.
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