Abstract
We study the electronic states of monocation and monoanion of m -phenylenebis (phenylmethylene) in the unrestricted Hartree-Fock (UHF) approximation. We use the model in which the intraatomic Coulomb and exchange interactions on carbenes and the transfer and Coulomb interactions between n and π electrons are added to the Pariser-Parr-Pople (PPP) model. It has the quintet ground state in the neutral state, due to the dynamic spin polarization (DSP) in the π system and the exchange interaction between n and π electrons on carbene sites. The bond angles on carbenes are optimized with the Hellmann-Feynmann condition showing that the lattice polaron effect on ionization is small below 2°. If the ions are planer, they have the doublet ground state, but if we take into account the twisting around the carbene bonds due to steric hindrance, they have the quartet ground state, indicating importance of the n-π mixing. The UHF ground state with S z =3/ 2 is of broken symmetry. The injected charge is localized on a ca...
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