Molecular Electrostatic Potentials as Indicators of Covalent Radii.
NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
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Through nonlocal density functional calculations BLYP6 -31C, we show that the minimum of the molecular electrostatic potential along an internuclear axis provides a more realistic boundary point between two bonded atoms than does the electronic density minimum. We also suggest that the two bonded atoms contribute approximately equally to the magnitude of the minimum potential along the axis.
- Physical Chemistry