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

Research output: Contribution to journalArticle

Abstract

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.
Original languageEnglish
Pages (from-to)473-479
Number of pages7
JournalChemical Physics Letters
Volume432
Issue number4-6
DOIs
Publication statusPublished - 11 Dec 2006

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Bond length
Chain length
alternations
Hydrogen
interactions
augmentation
hydrogen

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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.-i. ; Morita, Y. ; Nakasuji, K. / Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ. In: Chemical Physics Letters. 2006 ; Vol. 432, No. 4-6. pp. 473-479.
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abstract = "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.",
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Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ. / Nakano, M.; Takebe, A.; Kishi, R.; Ohta, S.; Nate, M.; Kubo, T.; Kamada, K.; Ohta, K.; Champagne, B.; Botek, E.; Takahashi, H.; Furukawa, S.-i.; Morita, Y.; Nakasuji, K.

In: Chemical Physics Letters, Vol. 432, No. 4-6, 11.12.2006, p. 473-479.

Research output: Contribution to journalArticle

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T2 - Intersite interaction effects on the average diradical character and size dependences of γ

AU - Nakano, M.

AU - Takebe, A.

AU - Kishi, R.

AU - Ohta, S.

AU - Nate, M.

AU - Kubo, T.

AU - Kamada, K.

AU - Ohta, K.

AU - Champagne, B.

AU - Botek, E.

AU - Takahashi, H.

AU - Furukawa, S.-i.

AU - Morita, Y.

AU - Nakasuji, K.

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