摘要
用有限场 (FF)和含时间的耦合微扰 Hartree- Fork方法计算了蒽醌及其衍生物的三阶非线性光学 (NLO)极化率。计算表明 ,2 ,6位双取代物具有较大的响应系数 ,且随着取代基供电性的增强而增大。含频率的 NLO极化率大于静态值 ,且随频率的增大而增大。
The third order nonlinear optical (NLO) susceptibilities of anthraquinone and its derivatives have been calculated by both finite field (FF) and time dependent coupled perturbation Hartree Fork (TDHF) methods. It shows that the susceptibilities of 2,6 disubsituted anthraquinone derivative are larger than those of any other disubstitutes. The stronger electronic donors are found to be favorable to reach larger NLO polarizabilities. The frequency dependent NLO susceptibilities, which are larger than static ones, increase with the increasing frequencies of applied field.
关键词
蒽醌
NLO极化率
有限场方法
量子化学
anthraquinone, third order nonlinear optical property, finite field method, time dependent coupled perturbation Hartree Fork method
