Peierls instability and vibrational spectra of polyacetylene

作者：Alexander A. Ovchinnikov, A. E. Belinskii, I. A. Misurkin, I. I. Ukrainskiǐ · 发表于：International Journal of Quantum Chemistry · 年份：1982 · DOI：10.1002/qua.560220409 · 被引用次数：23 · 研究领域：Mechanical and Optical Resonators、Spectroscopy and Quantum Chemical Studies、Synthesis and Properties of Aromatic Compounds

Abstract It is shown that the Peierls instability in conjugated polymers is modified by the interaction of π electrons. This modification gives rise to the absence of a soft mode of stretching CC vibrations. Taking into account electron correlations we obtain reasonable agreement between the calculated and measured frequencies of the carbon skeleton of polyacetylene with all the CC bonds being equal in length. It is shown that the conclusion for the bond length alternation in polyacetylene does not follow from the experimental data on the vibrations of polyacetylene.