Linnett's double quartet theory and localised orbitals

Brian J. Salter-Duke

    Research output: Contribution to journalComment/debate

    Abstract

    The correspondence between the Linnett double quartet (LDQ) theory and the centroids of charge of localised orbitals is extended to utilise Linnett's concept of formal charges, to discuss distortions from purely tetrahedral arrangements, to use restricted as well as unrestricted Hartree-Fock wave functions and, finally, to discuss a common class of closed shell molecules. The implications of this approach for the understanding of the computational non-paired spatial orbital (NPSO) method are explored.
    Original languageEnglish
    Pages (from-to)319-330
    Number of pages12
    JournalJournal of Molecular Structure: theochem
    Volume152
    Issue number3-4
    DOIs
    Publication statusPublished - 1987

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