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Peierls instability and vibrational spectra of polyacetylene
Author(s) -
Ovchinnikov A. A.,
Belinskii A. E.,
Misurkin I. A.,
Ukrainskii I. I.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220409
Subject(s) - polyacetylene , instability , conjugated system , vibration , spectral line , electron , chemistry , molecular physics , molecular vibration , condensed matter physics , polymer , materials science , chemical physics , computational chemistry , physics , molecule , organic chemistry , quantum mechanics
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 CC 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 CC 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.