1. Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules.
- Author
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Nakano, Masayoshi, Champagne, Benoı⁁t, Botek, Edith, Ohta, Koji, Kamada, Kenji, and Kubo, Takashi
- Subjects
ELECTRIC fields ,POLARIZABILITY (Electricity) ,CONDUCTION electrons ,BIRADICALS ,FIELD theory (Physics) ,NONLINEAR optical spectroscopy ,MOLECULAR dynamics - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2010
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