摘要
我们以INDO/SDCI方法为基础,利用完全态求和公式,计算了多烯烃和联苯类分子的三阶非线性光学系数γ(0,0,0,0)和γ(-ω,ω,-ω,ω)。研究了γ与共轭分子链长的关系及其与外场频率的关系,认为在链不十分长时γ与链长的三次方成正比.γ的大小微观上与电子的离域作用有关。
On the base of INDO/SDCI method, using sum-over-states formula, the nonlinear third-order optical susceptibilities γ(0, 0, 0, 0) and γ(-ω, ω, -ω, ω) of polyenes and poly-p-phenyls have been calculated. The moleoular length dependenoe and the effect of frequecy of external field for γ have been studied. When length is not too long, γ(0, 0, 0, 0) varies as the third power of the length. The value of γ(0, 0, 0, 0) is relevant to the electrontc delocalization in micromechanism.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1992年第2期111-117,共7页
Acta Chimica Sinica
基金
国家自然科学基金
