Polarization energy of a localized charge in a molecular crystal. II. Charge-quadrupole energy

P. J. Bounds, R. W. Munn

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The apparent polarization energy of a localized charge in a molecular crystal comprises charge-induced-dipole, charge-permanent-multipole and lattice relaxation contributions. An expression is derived for the charge-quadrupole energy WQ which includes a macroscopic part. For benzene, WQ is ∓0.037 eV, for naphthalene ∓0.111 eV, for anthracene ∓0.168 eV, and for biphenyl ∓0.116 eV (upper sign for holes, lower for electrons). These values imply significant differences between electron and hole apparent polarization energies.

    Original languageEnglish
    Pages (from-to)41-45
    Number of pages5
    JournalChemical Physics
    Volume59
    Issue number1-2
    DOIs
    Publication statusPublished - 15 Jan 1981

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