On the Question of Atoms and Bonds in Molecules (Briefing Charts)
AIR FORCE RESEARCH LAB EDWARDS AFB CA AEROSPACE SYSTEMS DIRECTORATE
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An atomic representation is employed in which atoms are well defined in molecules Atomic and interaction energies are evaluated as conventional expectation values Electronic charge is distributed through promotion into virtually excited atomic states Implementation is provided for calculations in conventional finite subspaces Potential energy surfaces are partitioned into atomic and bonding energy surfaces Illustrative applications describe atomic promotion and bonding in the H3 molecule Net bonding potential energies are seen to accommodate atomic promotion energies Excited molecular eigenstates include path-dependent atomic entanglements the chemical bond is not so simple as some people seem to think.
- Atomic and Molecular Physics and Spectroscopy