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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 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.46.15645 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Física de la Matèria Condensada) |
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