Molecular electrostatic potentials as indicators of covalent radii

Abstract

Through nonlocal density functional calculations (B/LYP/6-31G**), 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. © 1996 American Institute of Physics.