Theoretica chimica acta

, Volume 39, Issue 4, pp 281–288 | Cite as

Applications of fourier transforms in molecular orbital theory

II. Evaluation of Frenkel exciton lattice sums
  • John S. Avery
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Abstract

Fourier transform methods introduced by Harris are applied to the evaluation of Frenkel exciton lattice sums. The slowly-convergent direct lattice sum is converted into a rapidly-convergent reciprocal lattice sum which includes all orders in the multipole expansion. A simple example is discussed, and the calculated exciton energy as a function of wave number is compared with the results of the Ewald method.

Key words

Frenkel exciton lattice sums Fourier transforms in MO theory 
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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • John S. Avery
    • 1
  1. 1.Kemisk Laboratorium IV, H. C. Ørsted InstituteUniversity of CopenhagenDenmark

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