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Antiferromagnetic spin couplings in cyclobutadiene chains

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JournalJournal of Physical Chemistry B
DatePublished - 21 Aug 1997
Issue number34
Volume101
Number of pages4
Pages (from-to)6688-6691
Original languageEnglish

Abstract

The spin-coupled method, which adopts the most general single-configuration model wave function, has been used to investigate the electronic structure of dimethylenepolycyclobutadienes. A triplet ''antipair'' is localized on each four-membered ring: the spins of the antipairs are coupled in an antiferromagnetic fashion along the chain. Thus, for an even number of cyclobutadiene units the ground state spin multiplicity is singlet, and for an odd number of units it is tripler. The singlet and tripler states become degenerate in a long chain.

    Research areas

  • COUPLED WAVE-FUNCTION, NON-KEKULE MOLECULES, PI-ELECTRON SYSTEMS, VALENCE BOND THEORY, GROUND-STATE, ABINITIO CALCULATIONS, 2,4-DIMETHYLENECYCLOBUTANE-1,3-DIYL, HYDROCARBONS, BENZENE, ISOMER

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