Résumé
This contribution reveals the effects of a static electric field on the static second hyperpolarizability γ of symmetric singlet diradical molecules using the valence configuration interaction scheme. It is found that under the effect of a field, the component of γ along the axis joining the two radical sites can be gigantically (approximately two to three orders) enhanced for symmetric diradicals having intermediate diradical characters with respect to those of closed-shell and pure diradical molecules in the absence of a field. Moreover, this electric field enhancement of γ increases as a function of the diradical character. These results and their analysis propose therefore a new strategy to design materials with exceptional nonlinear optical responses.
langue originale | Anglais |
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Numéro d'article | 154302 |
journal | The Journal of chemical physics |
Volume | 133 |
Numéro de publication | 15 |
Les DOIs | |
Etat de la publication | Publié - 21 oct. 2010 |