Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ

M. Nakano, A. Takebe, R. Kishi, S. Ohta, M. Nate, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi, S.-i. Furukawa, Y. Morita, K. Nakasuji

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Résumé

We investigate the longitudinal static second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems. The intersite interaction effects on the average diradical character and size dependences of γ are examined using hydrogen chain models (H) with different chain lengths and bond-length alternations (BLA) by the ab initio MO full-CI and coupled cluster methods. These systems exhibit significant enhancement of γ/n in the small average diradical character region compared to diradical H. The BLA is found to reduce the maximum γ/n and to move the diradical character giving the maximum γ/n to intermediate region. These systems also show remarkable chain-length dependences of γ/n (comparable to those of closed-shell systems) in the small average diradical character region.
langue originaleAnglais
Pages (de - à)473-479
Nombre de pages7
journalChemical Physics Letters
Volume432
Numéro de publication4-6
Les DOIs
Etat de la publicationPublié - 11 déc. 2006

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    Nakano, M., Takebe, A., Kishi, R., Ohta, S., Nate, M., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Furukawa, S., Morita, Y., & Nakasuji, K. (2006). Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ. Chemical Physics Letters, 432(4-6), 473-479. https://doi.org/10.1016/j.cplett.2006.10.082