A Study of Bonded Interactions, Crystal Chemistry, Transformation of Chemical Reactivity of Earth Materials Based on Electron Density Distributions

Virginia Polytechnic Institute And State University, Blacksburg VA

Investigators

Abstract

Gibbs EAR-0073637 Research will be undertaken to advance the understanding of the mechanisms and properties of bonded interactions in earth materials and representative molecules and to locate, at the atomic level, the surface and internal sites that are susceptible to electrophilic and nucleophilic attack. These goals will be accomplished by evaluating the bond critical point properties of the calculated electron density distributions for a wide variety of minerals and by determining the properties and locating the local maxima and minima in the Laplacian distributions for the valence shell electrons of the bonded atoms. A knowledge of the location and structure of the internal and surface sites that are susceptible to attack by Lewis acids and bases will clarify the mechanisms, the structural details and the properties of the reactions involved in weathering and other important geochemical processes. The resulting information should provide a theoretical basis for modeling surface and internal reactions of earth materials, leading to a better understanding of processes involving mineral surfaces.