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