摘要
用化学常规方法,制成4'-(2″,4″,6″-三氯苯偶氮氨基)-苯偶氮-4-硝基苯分子,用HYPERCHEM软件包对该分子作量子化学计算,得到111个能级的参数。由此计算出分子的三阶超极化率γzzzz以及该材料的三阶非线性电极化率χ(3)zzzz。计算结果能较好地与实验值相符合。
A new kind of organic material,4'-(2″,4″,6″trichlorophenazoamino)-phenazo-4-nitrobenzene was devloped with the normal chemical method.Its molecular structuse was researched under the quantum-chemical approaches with the software of HYPERCHEM and 111 energy states with their parameters have been obtained.The 3rd-order hyperpolarizability χ zzzz (-3ω;ω,ω,ω) of the material was calculated,which consisted reasonably with the bulk 3rd order nonlinear optical susceptibility γ (3) zzzz ( ω;ω,ω,ω) of 2.22×10 -9 esu measured with the DFWM experiment.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
1999年第2期188-192,共5页
Journal of Atomic and Molecular Physics
基金
国家教委专项基金
关键词
偶氮苯分子
量子化学计算
超极化率
电极化率
Azobenzene molecule
Quantum chemical calculation
3rd-order-hyperpolarizability
3rd order nonlinear optical susceptibility