Electronic structure of long molecules with conjugated bonds |
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Authors: | I A Misurkin A A Ovchinnikov |
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Institution: | (1) Karpov Scientific-Research Institute of Physical Chemistry, Moscow |
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Abstract: | The -electron system in a long molecule of the polyene type was calculated according to the Hartree-Fock self-consistent field method in which electrons with different spins are located on different molecular orbitals. The ground state of the -electron system in a long molecule is found to be antiferromagnetic and possesses a gap in the one-particle excitation spectrum. The calculated value of the first -electron transition as a function of the number of atoms in the polyene chain is in good agreement with experiment. |
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