Bond alternation of polyacetylene as a spin-Peierls distortion

被引：14

作者：

Capponi, S

Guihery, N

Malrieu, JP

Miguel, B

Poilblanc, D

机构：

[1] Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabotier, 31062 Toulouse Cedex, 118, route de Narbone

[2] Depto. de Quimica Fisica Aplicada, Facultad de Ciencias, Universidad Autonoma de Madrid

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 255卷 / 4-6期

关键词：

D O I：

10.1016/0009-2614(96)00350-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using a distance-dependent Heisenberg Hamlitonian extracted from calculations on ethylene, the bond alternation (which solid state physicists fall dimerization) of polyacetylene is studied through either exact diagonalization for finite cyclic and linear polyenes, or modified coupled 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).

引用

页码：238 / 243

页数：6

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