Analysis of the sign reversal of the second-order molecular polarizability in polymethineimine chains

Denis Jacquemin, David Beljonne, Benoît Champagne, Victor Geskin, Jean Luc Brédas, Jean-Marie André

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Résumé

The computation of second-order polarizability tensor (β) components of polymethineimine oligomers was done with the semiempirical intermediate neglect of differential overlap (INDO) coupled either to finite-field real space or sum-over-states (SOS) approach. The sign reversal of the longitudinal β component was rationalized with chain length. Using a four-state SOS model, it was demonstrated that the shape of the β curve could be explained as resulting from the competition between two contributions of opposite signs. Those contributions were found to correspond to bond polarization and bond charge phenomena, in the framework of a real-space approach.

langue originaleAnglais
Pages (de - à)6766-6774
Nombre de pages9
journalThe journal of chemical physics
Volume115
Numéro de publication14
Les DOIs
Etat de la publicationPublié - 8 oct. 2001

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