The Atom in a Molecule: Implications for Molecular Structure and Properties
Abstract
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 H2/H3 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 23, 2016
- Accession Number
- AD1012083
Entities
People
- J. A. Boatz
- J. D. Mills
- P. W. Langhoff
Organizations
- Air Force Research Laboratory