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

Masayoshi Nakano; Akihito Takebe; Ryohei Kishi; Suguru Ohta; Masahito Nate; Takashi Kubo; Kenji Kamada; Koji Ohta; Benoît Champagne; Edith Botek; Hideaki Takahashi; Shin ichi Furukawa; Yasushi Morita; Kazuhiro Nakasuji

doi: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

Masayoshi Nakano, Akihito Takebe, Ryohei Kishi, Suguru Ohta, Masahito Nate, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Hideaki Takahashi, Shin ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji

Research output: Contribution to journal › Article › peer-review

36 Citations (Scopus)

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_2n) 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 H₂. 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 language	English
Pages (from-to)	473-479
Number of pages	7
Journal	Chemical Physics Letters
Volume	432
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2006.10.082
Publication status	Published - 2006 Dec 11
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2006.10.082

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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. (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

Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems : Intersite interaction effects on the average diradical character and size dependences of γ. / Nakano, Masayoshi; Takebe, Akihito; Kishi, Ryohei; Ohta, Suguru; Nate, Masahito; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Takahashi, Hideaki; Furukawa, Shin ichi; Morita, Yasushi; Nakasuji, Kazuhiro.

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

Research output: Contribution to journal › Article › peer-review

Nakano, M, Takebe, A, Kishi, R, Ohta, S, Nate, M, Kubo, T, Kamada, K, Ohta, K, Champagne, B, Botek, E, Takahashi, H, Furukawa, SI, 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, no. 4-6, pp. 473-479. https://doi.org/10.1016/j.cplett.2006.10.082

Nakano, Masayoshi ; Takebe, Akihito ; Kishi, Ryohei ; Ohta, Suguru ; Nate, Masahito ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Takahashi, Hideaki ; Furukawa, Shin ichi ; Morita, Yasushi ; Nakasuji, Kazuhiro. / 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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title = "Second hyperpolarizabilities (γ) of open-shell singlet one-dimensional systems: Intersite interaction effects on the average diradical character and size dependences of γ",

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 (H2n) 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 H2. 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 = "Masayoshi Nakano and Akihito Takebe and Ryohei Kishi and Suguru Ohta and Masahito Nate and Takashi Kubo and Kenji Kamada and Koji Ohta and Beno{\^i}t Champagne and Edith Botek and Hideaki Takahashi and Furukawa, {Shin ichi} and Yasushi Morita and Kazuhiro Nakasuji",

note = "Funding Information: This work is supported by Grant-in-Aid for Scientific Research (No. 18350007) from Japan Society for the Promotion of Science (JSPS), and Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan. E.B. thanks the IUAP program No. P5-03 for her postdoctoral grant. B.C. thanks the Belgian National Fund for Scientific Research for his Research Director position.",

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

AU - Nakano, Masayoshi

AU - Takebe, Akihito

AU - Kishi, Ryohei

AU - Ohta, Suguru

AU - Nate, Masahito

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Takahashi, Hideaki

AU - Furukawa, Shin ichi

AU - Morita, Yasushi

AU - Nakasuji, Kazuhiro

N1 - Funding Information: This work is supported by Grant-in-Aid for Scientific Research (No. 18350007) from Japan Society for the Promotion of Science (JSPS), and Grant-in-Aid for Scientific Research on Priority Areas (No. 18066010) from the Ministry of Education, Science, Sports and Culture of Japan. E.B. thanks the IUAP program No. P5-03 for her postdoctoral grant. B.C. thanks the Belgian National Fund for Scientific Research for his Research Director position.

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 (H2n) 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 H2. 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 (H2n) 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 H2. 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

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