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- W1980458889 abstract "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." @default.
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- W1980458889 date "2001-03-09" @default.
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- W1980458889 title "Heisenberg Hamiltonian for Poly-ynes. Extraction and Tests" @default.
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- W1980458889 doi "https://doi.org/10.1021/jp003647e" @default.
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