Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Tots els drets reservats
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/9734
Dimerization of polyacetylene treated as a spin-Peierls distortion of the Heisenberg Hamiltonian
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
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.
Matèries
Matèries (anglès)
Citació
Citació
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: 28 of June of 2026]. Available at: https://hdl.handle.net/2445/9734