Electronic Structures of Ions of m-Phenylenebis (Phenylmethylene).I:UHF Studies

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We sttxdy the electronic states of utaonocation and monoanion of m-phenylenebis (phenylmethy-lene) in the ttnrestricted Hartree-Fock (UHF) approxirnation. We use the naodel in which theintraatornic Coulomb and exchange interactions on carbenes and the transfer and Coulomb in-teractions between n and 7T electrons are added to the Pariser-Parr-Pople (PPP) model. It hasthe quintet ground state in the neutral state, due to the dynamic spin polarization (DSP) inthe 7T systern and the exchange interaction between 11 and 7T electrons on carbene sites. Thebond angles on carbenes are optimized with the Hellmann-Feynmann condition showing thatthe lattice poJaron effect on ionization is small below 2'. If the ions are planer, they have thedoublet ground state, but if we take into account the twisting arovnnd the carbene bonds dtre tosteric hindrance, they have the quartet ground state, indicating importance of the 11-7f mixing.The UHF ground state with ,5. :: 3/2 is of broken symrmetry. The injected charge is localizedon a carbene and adjacent phenylenes as a spin density wave (SDW) polaron. Comparison withINDO-UHF calctt[ations with the fixed geometries shows that otur rnodel, inclvtding only n and melectrons, well reproduces results of full valence electron calctrlation indicating that it is suitableto investigate electron correlation effects. The electron correlation effect to stabilize the quartetstate is discussed.
社団法人日本物理学会の論文
1997-03-15

Electronic Structures of Ions of m-Phenylenebis (Phenylmethylene).I:UHF Studies

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