The Atom in a Molecule: Implications for Molecular Structure and Properties

Atomic product representations insure that atoms are well defined in molecules Total energy surfaces are partitioned into atomic and interaction-energy surfaces Implementation is provided for calculations in conventional orbital basis sets Applications describe atomic promotion and interaction energies in H2H3 molecules Atomic promotion and interaction energies accommodate in lowering total energies The anti-bonding state in H2 exhibits attraction to compensate significant atomic promotion Electronic charge is distributed through promotion into excited bound atomic states Atomic interaction energies are potentially measurable on an ultra-fast time scale Predicted atomic entanglements are measurable upon dissociation of molecular H3.