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Electron Deformation Density Calculations

When spherical atoms share electrons to form bonds, the spherical electron density surrounding the atoms is distorted. If one subtracts the spherical electron density about each atom in a molecule from the actual electron density, what is left is the electron deformation density, a measure of the extent of distortion from spherical electron distribution about each atom.
In the X-ray laboratories, the actual electron densities in molecules are measured. Calculations of electron deformation density aid in interpretation of those measurements.

--Image 1 of Electron Density Deformation (650K GIF)
--Image 2 of Electron Density Deformation (20K GIF)
--Video of EDD-Negative to Positive in 3D (880K QuickTime)
--Video of EDD-Viewing in Moving Plane (1.2MB QuickTime)
--Video of EDD-1/4 Slice Removed 3D (435K QuickTime)

Classical trajectory for photo-initiated surface aligned reaction between COČ (C-gray, O-blue) and HBr (H-white, Br-purple) on LiF(001). Alignment of the molecules on the surface dictates the fate of the reaction. The H atom photoejected from HBr strikes COČ leading to CO, and OH radical. (1.1MB QuickTime)