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Chemical Reactions at Glass/Liquid Interfaces

Published online by Cambridge University Press:  21 February 2011

Kim F. Ferris ,
C. P. Sosa  and
L. R. Pederson
Kim F. Ferris
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
C. P. Sosa
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
L. R. Pederson
Affiliation:
Pacific Northwest Laboratory[1], Materials and Chemical Sciences Center, Richland, WA 99352
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Abstract

Electronic 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 172: Symposium P – Optical Fiber Materials and Processing , 1989 , 65
Copyright
Copyright © Materials Research Society 1990

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References

[1] Pacific Northwest Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.Google Scholar
[2] Paul, A., ”Chemistry of Glasses”, New York: Chapman and Hall (1982).Google Scholar
[3] Pederson, L.R., Phys. Chem. Glasses 28, 17 (1987).Google Scholar
[4] Garofalini, S.H., Feuston, B.P., and Ferris, K.F., J. Chem. Phys. (1989) submitted.Google Scholar
[5] Ferris, K.F., Sosa, C.P., Garofalini, S.H., J. Chem. Phys. (1989) submitted.Google Scholar
[6] The case of wide band gap materials presents a localized basis for electronic interactions as opposed to semiconductor and metallic materials.Google Scholar
[7] Thole, B.T. and Duijnen, P.T. van, Biophys. Chem., 18, 53 (1983); F. Zuccarello, A. Raudino, G. Buemi, J. Mol. Struct. (Theochem), 107, 215 (1984); O. Tapia, F.M.L.G. Stamato and Y.G. Smeyers, J. Mol. Struct. (Theochem), 123, 67 (1985).Google Scholar
[8] Scheiner, S., Wang, R., Wang, L., Int. J. Quant. Chem. S22, 0000 (1989), I. Kurnig and S. Scheiner, Int. J. Quant. Chem. S13, 71 (1986).Google Scholar
[9] Binkley, J.S., Frisch, M.J., Defrees, D.J., Raghavachari, K., Whiteside, R.A., Schlegel, H.B., Fluder, E.M., and Pople, J.A., GAUSSIAN-82, Carnegie-Mellon University, Pittsburgh, 1983.Google Scholar
[10] Kollman, P.A. and Singh, C., ESPOT, University of California, San Francisco, 1982.Google Scholar
[11] Ditchfield, R., Hehre, W.J., Pople, J.A., J. Chem. Phys., 54, 724 (1971); L.C. Snyder and Z. Wassermann, Chem. Phys. Lett., 51, 349 (1977).Google Scholar
[12] Schlegel, H.B., J. Phys. Chem., 77, 3676 (1982).Google Scholar
[13] Gutmann, V., ”The Donor-acceptor Approach to Molecular Interactions”, New York: Plenum Press (1978).Google Scholar
[14] “Gas Phase Ion Chemistry”, M.T., Bowers, Ed., New York: Academic Press, Vol.2 (1979).Google Scholar
[15] Mortier, W.J., Saeur, J., Lercher, J.A., and Noller, H., J. Phys. Chem., 88, 905 (1984).Google Scholar
[16] Iler, R., ”Chemistry of Silica”, New York: J. Wiley & Sons (1979).Google Scholar
[17] Chakoumakos, B.C. and Gibbs, G.V., J. Phys. Chem., 90, 996 (1986).Google Scholar
[18] Hobza, P., Sauer, J., Morgeneyer, C., Hurych, J., Zahradnik, R., J. Phys. Chem., 85, 4061 (1981); J. Sauer and K.-P. Schroder, Chem. Phys. Lett., 107, 530 (1984).Google Scholar
[19] Allen, L.C., J. Amer. Chem. Soc., 97, 6921 (1975); L.C. Allen, Proc. Natl. Acad. Sci. USA, 72, 4701 (1975).Google Scholar
[20] Chipperfield, J.R. and Prince, R.H., J. Chem. Soc., 3567 (1963).Google Scholar
[21] Chipperfield, J.R. and Gould, G.E., J. Chem. Soc. Perkin II, 1324 (1974).Google Scholar
[22] Ferris, K.F., Steffens, K.L., and Pederson, L.R., Phys. Chem. Glasses (1989) submitted.Google Scholar
[23] Marinsky, J.A., ”Surface Aquatic Chemistry”, New York: J. Wiley & Sons, (1987) p. 69.Google Scholar