Abstract
We consider a two-band discrete tight-binding Peierls-Hubbard model for an isolated chain of a halogen-bridged, mixed-valence, transition metal linear chain complex (MX chain), which includes as parameters the difference between metal (M) and halogen (X) on site affinities, ϵ M − ϵ X = 2 0, a distance dependence β M, X of the on-site energies, the M-X hopping integral t and its distance dependence α, and an effective M-X spring K. We investigate: (1) ground states as functions of the model parameters; and (2) excitations — kinks, polarons, bipolarons, and photoexcitations — and their corresponding intra-gap absorption features.
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