Correlation effects on bond alternation in polyacetylene
- 15 December 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 24 (12) , 7351-7360
- https://doi.org/10.1103/physrevb.24.7351
Abstract
The influence of the electronic interactions on bond alternation in trans-polyacetylene is examined on the basis of the Pariser-Parr-Pople Hamiltonian. The ground state of the dimerized chain is studied within a recently developed local approach to the computation of electronic correlation energies. For a Hubbard-type interaction it is shown that electronic correlations are the principle driving mechanism for the dimerization. When the long-range part of the Coulomb interaction is included, the correlations turn out to stabilize the undimerized structure. A rather weak static screening due to electrons, however, is sufficient to recover the instability found for the Hubbard interaction.
Keywords
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