What is the shape effect on the (hyper)polarizabilities?A comparison study on the Mo¨ bius, normal cyclacene,and linear nitrogen-substituted strip polyacenes
writer：Hong-Liang Xu, Zhi-Ru Li*, Fang-Fang Wang, Di Wu, Kikuo Harigaya, Feng-Long Gu
keywords：shape effect NLO
source：期刊
Issue time：2008年
How does the framework shape influence the static polarizability (a0) and the first hyperpolarizability (b0)? This work, for the first
time, presents a comparison study by three models: Mo¨bius strip cyclacene with a knot, normal cyclacene without knot, and linear strip.
Opening the knot of the Mo¨bius to form the normal cyclacene, it leads to the increase of a0 from 268 to 323 a.u. and b0 increases about
three times from 393 to 1049 a.u. Further, opening the normal cyclacene to form the linear strip, a0 increases from 323 to 476 a.u. While
b0 as well increases about three times from 1049 to 2814 a.u.