HOMONUCLEAR DIATOMIC SYSTEMS - DIFFERENTIAL-EQUATION FOR MIRROR PLANE ELECTRON-DENSITY, AND FRAGMENT MODEL

The mirror plane electron density is an important characteristic of molecular bonding in homonuclear diatomic systems. Therefore, by means of the concept of the Pauli potential an ordinary differential equation is constructed for the mirror plane density amplitude. The effective potential energy entering this Schrodinger equation is determined exactly for H-2+ and approximately, by a low-order density gradient form of density functional theory, for the supermolecular ion (K20+)2. Finally, a fragment model for representing the mirror plane density is proposed.