Abstract
The role of long-range interactions has been considered in the case of polyene chains containing up to 100 CH groups with consideration of the interaction of the π electrons with the Pariser-Parr-Pople Hamiltonian in the self-consistent-field approximation (by the Hartree-Fock and spin-unrestricted Hartree-Fock methods), and the energies of the first optical excitation, the densities of the one-electron states, and the distribution of the bond orders along the chain have been found. The question of the existence of states with spin-density waves and bond-order waves in a linear polyene has been investigated.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 22, No. 2, pp. 146–153, March–April, 1986.
We thank A. E. Belinskii for participating in obtaining some of the results on the influence of the long-range electrostatic interactions on the electronic structure of cyclic polyenes and A. L. Chugreev for participating in continual discussions.
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Kon, A.Y., Misurkin, I.A. Electronic structure of long polyene chains with consideration of long-range electrostatic effects and the influence of the terminal groups. Theor Exp Chem 22, 134–141 (1986). https://doi.org/10.1007/BF00519183
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DOI: https://doi.org/10.1007/BF00519183