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The spin-coupled description of phenylenedimethylidene

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JournalJOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
DatePublished - 21 Nov 1998
Issue number22
Volume94
Number of pages5
Pages (from-to)3301-3305
Original languageEnglish

Abstract

Modern valence bond theory, in its spin-coupled form, is used to describe the bonding in o- and m-phenylenedimethylidenes and, in particular, to rationalize the different relative stabilities of the quintet states and lower spin multiplicities.

    Research areas

  • CASSCF WAVE-FUNCTIONS, REPRESENTATIONS, OPTIMIZATION, SYSTEMS

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