Author/Authors :
Capponi، نويسنده , , Sylvain and Guihéry، نويسنده , , Nathalie and Malrieu، نويسنده , , Jean-Paul and Miguel، نويسنده , , Béatrice and Poilblanc، نويسنده , , Didier، نويسنده ,
Abstract :
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 treatments of an infinite periodic system. The asymptotic half bond-length difference appears to be 0.032 ± 0.001 Å in good agreement with experimental estimates (0.03–0.04 Å).
