Abstract

We investigate the ground-state properties of polyacene in terms of an extended Peierls-Hubbard Hamiltonian with particular emphasis on its structural instability of two types: double bonds in a cis pattern and those in a trans pattern. The two Peierls-distorted states are degenerate in their energetics but quite distinct in their optics. The trans configuration is easily photoconverted into the cis one, whereas an opposite transition, if any, is hardly completed. Domain-wall (soliton) excitations play an important role in any photoinduced phase transitions, but charged and neutral ones behave quite differently.

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