Using a distance-dependent Heisenberg Hamiltonian extracted from calculations on ethylene, the bond alternation (which solid state physicists call dimerization) of polyacetylene is studied through either exact diagonalization for finite cyclic and linear polyenes, or modified coupled cluster treatme
β¦ LIBER β¦
Peierls bond distortion in substituted polyacetylenes
β Scribed by C.Q. Wu; Y.Z. Zhang; H.Q. Lin
- Book ID
- 117537749
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 228 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0379-6779
No coin nor oath required. For personal study only.
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The formation of the bond-alternating structure in polyene is investigated both within the one-particle (Hartree-Fock) picture and including electron correlation effects by perturbation theory. An off-diagonal charge-densiry wave of the equidistant structure is identified at the Hartree-Fock level a