Molecular Electrostatic Potentials as Indicators of Covalent Radii.
Abstract
Through nonlocal density functional calculations (B/LYP/6 -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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 25, 1996
- Accession Number
- ADA303877
Entities
People
- Jane S. Murray
- John J. Wiener
- M. Edward Grice
- Peter Politzer
Organizations
- University of New Orleans