Molecular Conduction Characteristics from the Intrinsic Molecular Properties

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Abstract:

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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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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