Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian

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 e...

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Autores: García Bach, Ma. de los Ángeles, Blaise, P., Malrieu, J. P.
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:1992
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/9734
Acceso en línea:https://hdl.handle.net/2445/9734
Access Level:acceso abierto
Palabra clave:Polímers
Elastòmers
Química física
Polymers
Elastomers
Physical chemistry
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spelling Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg HamiltonianGarcía Bach, Ma. de los ÁngelesBlaise, P.Malrieu, J. P.PolímersElastòmersQuímica físicaPolymersElastomersPhysical chemistryExtracting 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.The American Physical Society200920091992info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion7 p.application/pdfhttps://hdl.handle.net/2445/9734Articles publicats en revistes (Física de la Matèria Condensada)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.46.15645Physical Review B, 1992, vol. 46, núm. 24, p. 15645-15651.http://dx.doi.org/10.1103/PhysRevB.46.15645(c) The American Physical Society, 1992info:eu-repo/semantics/openAccessoai:recercat.cat:2445/97342026-05-29T05:05:01Z
dc.title.none.fl_str_mv Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
title Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
spellingShingle Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
García Bach, Ma. de los Ángeles
Polímers
Elastòmers
Química física
Polymers
Elastomers
Physical chemistry
title_short Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
title_full Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
title_fullStr Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
title_full_unstemmed Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
title_sort Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
dc.creator.none.fl_str_mv García Bach, Ma. de los Ángeles
Blaise, P.
Malrieu, J. P.
author García Bach, Ma. de los Ángeles
author_facet García Bach, Ma. de los Ángeles
Blaise, P.
Malrieu, J. P.
author_role author
author2 Blaise, P.
Malrieu, J. P.
author2_role author
author
dc.subject.none.fl_str_mv Polímers
Elastòmers
Química física
Polymers
Elastomers
Physical chemistry
topic Polímers
Elastòmers
Química física
Polymers
Elastomers
Physical chemistry
description 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.
publishDate 1992
dc.date.none.fl_str_mv 1992
2009
2009
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/9734
url https://hdl.handle.net/2445/9734
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.46.15645
Physical Review B, 1992, vol. 46, núm. 24, p. 15645-15651.
http://dx.doi.org/10.1103/PhysRevB.46.15645
dc.rights.none.fl_str_mv (c) The American Physical Society, 1992
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 1992
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 7 p.
application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
dc.source.none.fl_str_mv Articles publicats en revistes (Física de la Matèria Condensada)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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