Molecular Conduction Characteristics from the Intrinsic Molecular Properties

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Virtual orbitals with valence character are constructed from quasiatomic minimal basis set molecular orbitals. The virtual orbital energies determined in this way are basis set independent. Such orbital energies are used here to understand the low-energy conduction of molecules for which experimental studies are available. The experimental conduction energy correlates well with the lowest unoccupied molecular orbital for molecules ranging from a hydrocarbon to phenylene ethynylene oligomers.
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