Abstract
AbstractThe crystal structures and lattice phonons of pentacene are computed by the quasi harmonic lattice dynamics (QHLD) method. From the eigenvectors of the low frequency phonons we calculate the e‐ph coupling constants due to the modulation of the transfer integrals. The transfer integrals are computed by the Hückel method and by the INDO/S Hamiltonian for all the nearest neighbor pentacene pairs in the ab crystal plane.
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