## Abstract

A method is developed which gives an explicit self-consistent algebraic expression for the polarization energy of a point charge localized in a perfect molecular crystal in terms of Fourier transformed lattice multipole sums. An exact macroscopic expression is derived for the long-range contribution. Calculations of the polarization energy in anthracene and naphthalene are presented for several molecular polarizabilities. The results confirm those obtained by the self-consistent polarization field method and agree with experiment, though the point-molecule approximation is not strictly adequate. The method may be extended to calculate the forces on molecules and the electron-phonon coupling due to polarization fluctuations.

Original language | English |
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Pages (from-to) | 103-112 |

Number of pages | 10 |

Journal | Chemical Physics |

Volume | 44 |

Issue number | 1 |

DOIs | |

Publication status | Published - 15 Nov 1979 |