Accession Number : ADA303877
Title : Molecular Electrostatic Potentials as Indicators of Covalent Radii.
Descriptive Note : Journal article,
Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY
Personal Author(s) : Wiener, John J. ; Grice, M. E. ; Murray, Jane S. ; Politzer, Peter
PDF Url : ADA303877
Report Date : 25 JAN 1996
Pagination or Media Count : 10
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.
Descriptors : *COVALENT BONDS, *MOLECULAR STRUCTURE, *POTENTIAL THEORY, COMPUTATIONS, ELECTRON DENSITY, ATOMS, BOUNDARIES, INDICATORS, ELECTROSTATIC CHARGE, RADIUS(MEASURE).
Subject Categories : Physical Chemistry
Distribution Statement : APPROVED FOR PUBLIC RELEASE