BOND ALTERNATION OF POLYACETYLENE AS A SPIN-PEIERLS DISTORTION

Authors
CAPPONI S GUIHERY N MALRIEU JP MIGUEL B POILBLANC D
Citation
S. Capponi et al., BOND ALTERNATION OF POLYACETYLENE AS A SPIN-PEIERLS DISTORTION, Chemical physics letters, 255(4-6), 1996, pp. 238-243
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
255
Issue
4-6
Year of publication
1996
Pages
238 - 243
Database
ISI
SICI code
0009-2614(1996)255:4-6<238:BAOPAA>2.0.ZU;2-B
Abstract
Using a distance-dependent Heisenberg Hamlitonian extracted from calcu lations on ethylene, the bond alternation (which solid state physicist s fall dimerization) of polyacetylene is studied through either exact diagonalization for finite cyclic and linear polyenes, or modified cou pled cluster treatments of an infinite periodic system, The asymptotic half bond-length difference appears to be 0.032 +/- 0.001 Angstrom in good agrement with experimental estimates (0.03-0.04 Angstrom).