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.
UR - http://www.scopus.com/inward/record.url?scp=35948990598&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.10.082
DO - 10.1016/j.cplett.2006.10.082
M3 - Article
AN - SCOPUS:35948990598
SN - 0009-2614
VL - 432
SP - 473
EP - 479
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -