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Analyses of electron density distributions in earth materials with implications for reactivity.


EMSL Project ID
3273

Abstract

Density functional theory molecular orbital calculations will be used to compute the electron density distributions and their critical point properties of a variety of important silicate minerals and their surfaces to elucidate sites of electrophilic and nucleophilic attack.

Project Details

Project type
Exploratory Research
Start Date
2003-03-12
End Date
2006-03-19
Status
Closed

Team

Principal Investigator

Gerald Gibbs
Institution
Virginia Polytechnic Institute

Related Publications

Downs RT, GV Gibbs, MB Boisen, Jr., and KM Rosso. 2002. "A Comparison of Procrystal and Ab Initio Model Representations of the Electron-density Distributions of Minerals.." Physics and Chemistry of Minerals 29(5):369-385.
Gibbs GV, DF Cox, and KM Rosso. 2004. "A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates ." Journal of Physical Chemistry A 108:7643-7645.
Gibbs GV, KM Rosso, DF Cox, MB Boisen, and Jr.. 2003. "A physical basis for Pauling's definition of bond strength ." Physics and Chemistry of Minerals 30(5):317-320.
Ross N, GV Gibbs, and KM Rosso. 2003. "Potential Docking Sites and Positions of Hydrogen in High-Pressure Silicates." American Mineralogist 88:1452-1459.