新型三阶非线性光学有机材料研制、测量与计算

DEVELOPMENT, MEASUREMENT AND THEORETICAL RESEARCH OF A NEW KIND OF THE 3rd ORDER NONLINEAR OPTICAL ORGANIC MATERIAL

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.