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

Résultats de recherche: Contribution à un journal/une revueArticle

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
étatPublié - 11 déc. 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. Dans: Chemical Physics Letters. 2006 ; Vol 432, Numéro 4-6. p. 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.",
author = "M. Nakano and A. Takebe and R. Kishi and S. Ohta and M. Nate and T. Kubo and K. Kamada and K. Ohta and B. Champagne and E. Botek and H. Takahashi and S.-i. Furukawa and Y. Morita and K. Nakasuji",
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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, VOL. 432, Numéro 4-6, p. 473-479. https://doi.org/10.1016/j.cplett.2006.10.082

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.

Dans: Chemical Physics Letters, Vol 432, Numéro 4-6, 11.12.2006, p. 473-479.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems

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.

PY - 2006/12/11

Y1 - 2006/12/11

N2 - 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.

AB - 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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JO - Chemical Physics Letters

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