Electronic structure and lattice distortion of benzene anion.
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Electronic structure, especially the charge density or the spin density of the benzene anion (exactly dihydrophenylide ion) is investigated by the Hubbard Hamiltonian with vibronic interaction. Two limiting cases, <I>i.e.</I>, <I>I</I>⁄β<<1 and <I>I</I>⁄β>>1 (<I>I</I> is the electron repulsion on site, β the absolute value of transfer integral.) are analytically examined. For whole range of this ratio, the numerical calculation has been performed. The actual system falls into the latter case, where the electron correlation produces a strong effect on the spin density distribution.
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