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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/9734
Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
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Extracting a bond-length-dependent Heisenberg-like Hamiltonian from the potential-energy surfaces of the two lowest states of ethylene, it is possible to study the geometry of polyacetylene by minimization of the cohesive energy, using both variational-cluster and Rayleigh-Schrödinger perturbative expansions. The dimerization amplitude is satisfactorily reproduced. Optimizing the variational-cluster-expansion total energy with the equal-bond-length constraint, the barrier to reversal of alternation is obtained. The alternating-to-regular phase transition is treated from the Néel-state starting function and appears to be of second order.
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GARCÍA BACH, Ma. de los Ángeles, BLAISE, P. and MALRIEU, J. P. Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian. Physical Review B. 1992. Vol. 46, num. 24, pags. 15645-15651. ISSN 0163-1829. [consulted: 10 of June of 2026]. Available at: https://hdl.handle.net/2445/9734