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Critical point properties of electron density distributions in high-pressure mineral phases.


EMSL Project ID
3312

Abstract

Density functional theory molecular orbital calculations will be used to compute the electron density distributions and their critical point properties of hydrous mineral phases associated with deep-crustal environments. Critical point properties of the Laplacian of the electron density distributions will be used to identify likely proton docking sites in the structures and will be related to phase stability data.

Project Details

Project type
Exploratory Research
Start Date
2003-03-25
End Date
2006-03-26
Status
Closed

Team

Principal Investigator

Nancy Ross
Institution
Virginia Polytechnic Institute

Related Publications

Ross N, GV Gibbs, and KM Rosso. 2003. "Potential Docking Sites and Positions of Hydrogen in High-Pressure Silicates." American Mineralogist 88:1452-1459.