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

P. J. Bounds; R. W. Munn

doi:10.1016/0301-0104(81)80083-3

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

P. J. Bounds^*, R. W. Munn

^*Corresponding author for this work

National Research Council of Canada (NRC-CNRC)

Research output: Contribution to journal › Article › peer-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 W_Q which includes a macroscopic part. For benzene, W_Q 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 language	English
Pages (from-to)	41-45
Number of pages	5
Journal	Chemical Physics
Volume	59
Issue number	1-2
DOIs	https://doi.org/10.1016/0301-0104(81)80083-3
Publication status	Published - 15 Jan 1981

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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.",

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N2 - 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.

AB - 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.

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

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