An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite

G. V. Gibbs, Andrew E. Whitten, Mark A. Spackman, Marilena Stimpfl, Robert T Downs, Michael D. Carducci

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Abstract

The use of Hirshfeld type radial functions to explore electron density distribution for silica polymorph coesite was discussed. The results show a local concentration and localization of electron density in both the bonding and nonbonding regions of coesite. The preference of hydrogen for the oxide anions proves that the anions are not spherical in shape and possess lone pair features. The SiO bond was shown to be more ionic than a bond of intermediate character, because of its electronegative behavior.

Original languageEnglish (US)
Pages (from-to)12996-13006
Number of pages11
JournalJournal of Physical Chemistry B
Volume107
Issue number47
Publication statusPublished - Nov 27 2003

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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