Giant electric field effect on the second hyperpolarizability of symmetric singlet diradical molecules.
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.
Nakano
Masayoshi
M
Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan. mnaka@cheng.es.osaka-u.ac.jp
Champagne
Benoît
B
Botek
Edith
E
Ohta
Koji
K
Kamada
Kenji
K
Kubo
Takashi
T