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 journalArticle

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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Electric field effects
Electric fields
Molecules
electric fields
Joining
configuration interaction
molecules
valence
augmentation

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Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules. / Nakano, Masayoshi; Champagne, Benoit; Botek, Edith; Ohta, Koji; Kamada, Kenji; Kubo, Takashi.

In: The journal of chemical physics, Vol. 133, No. 15, 154302, 21.10.2010.

Research output: Contribution to journalArticle

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AU - Champagne, Benoit

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AU - Kubo, Takashi

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