Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/9734
Title: Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
Author: García Bach, Ma. de los Ángeles
Blaise, P.
Malrieu, J. P.
Keywords: Polímers
Elastòmers
Química física
Polymers
Elastomers
Physical chemistry
Issue Date: 1992
Publisher: The American Physical Society
Abstract: 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.46.15645
It is part of: Physical Review B, 1992, vol. 46, núm. 24, p. 15645-15651.
URI: http://hdl.handle.net/2445/9734
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Física de la Matèria Condensada)

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