화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.13, 3365-3370, 2001
Heisenberg Hamiltonian for poly-ynes. Extraction and tests
Heisenberg Hamiltonians, with distance-dependent spin couplings and sigma -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.