Abstract
The formation of the bond-alternating structure in polyene is investigated both within the one-particle (Hartree-Fock) picture and including electron correlation effects by perturbation theory. An off-diagonal charge-density wave of the equi-distant structure is identified at the Hartree-Fock level as precursor of the bond-alternate state which is found by subsequent lattice optimization. The valence-shell correlation energy is calculated by using second-order Møller-Plesset perturbation theory. It is found to be finite also in the metallic one-dimensional chain and a comparison with results obtained for the acetylene unit shows that this method recovers ~-70–75% of the total valence-shell correlation. Correlation effects are shown to reduce the Peierls distortion and the corresponding energy barrier but the bond alternation persists also if the results are extrapolated to the case of full correlation.
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