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Hartree-Fock Calculations of Optical Hyperpolarizability of Molecules, Fullerenes, and Carbon Nanotubes Interacting With Ionic Crystal Surface

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image of Computing Letters

The matrix form of TDHF theory for HP is summarized and illustrated by π-electronic applications. The description of intermolecular interaction in crystals by means of the Madelung method is given. A technique of the Lorentz tensor calculation is improved and applied to compare with the direct Hartree-Fock computation of various hyperpolarizabilities. A microscopic explanation of SHG by fullerene C60 is presented. The possibility of SHG by finite length carbon nanotubes is discussed.

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