Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1032, Issue -, Pages 78-82Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2012.07.051
Keywords
Zero-point level; Polyacetylene structure; Bond length alternation; Peierls' instability
Categories
Funding
- NSF [CHE 0848790]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0848790] Funding Source: National Science Foundation
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The potential energy of the infinite periodic chain model of polyacetylene (pPA) is symmetric with two equivalent minima separated by the Peierls' stabilization barrier. In this work it is shown how an energy scale and vibrational energy levels for this highly anharmonic Peierls' degree of freedom can be estimated. Particular attention is given to the potential energy increase for large deformations. Two empirical methods and direct periodic boundary condition (PBC) density functional theory (DFT) calculations are in semi-quantitative agreement with each other. Each lead to the conclusion that pPA has a zero-point level that is above the Peierls' barrier. The argument does not depend critically on the barrier height or the other parameters of the model or the computation method. It is concluded that pPA will not exhibit bond alternation since two stable structures are not possible due primarily to the stiffness of the underlying C-C sigma bond system. (C) 2012 Elsevier B.V. All rights reserved.
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