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March 29, 2017

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Using the PM3 semiempirical method in HyperChem, treat planar napthalene. First build the molecule, choose SemiEmpirical methods and PM3, and perform a Geometry Optimization. Look in the "Compute>Orbitals" menu to determine the energies of the HOMO and LUMO.
What is the wavenumber in cm-1 for the HOMO to LUMO transition predicted by PM3?

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