Heisenberg Hamiltonians, with distance-dependent spin couplings and σ-bond potential, have proved to be very efficient for the treatment of conjugated hydrocarbons. A similar approach is applied to C⋮C triple bonds. The effective spin couplings are extracted from accurate CI calculations on acetylene. Tests show that the treatment of poly-ynes gives reliable results. The asymptotic trends of the lowest excited states geometry and energy are discussed.
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Ghaılane et al. (2001) studied this question.
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