Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules

Masayoshi Nakano, Benoit Champagne, Edith Botek, Koji Ohta, Kenji Kamada, Takashi Kubo

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number154302
JournalThe journal of chemical physics
Volume133
Issue number15
DOIs
Publication statusPublished - 21 Oct 2010

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