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, 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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U2 - 10.1016/j.cplett.2006.10.082
DO - 10.1016/j.cplett.2006.10.082
M3 - Article
AN - SCOPUS:35948990598
VL - 432
SP - 473
EP - 479
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -