摘要
利用分子工程设计原理设计了一个具有较大D-π-A电子结构的化合物分子,并利用分子模拟方法对目标分子的电子结构进行计算,用有限场方法预测了该分子的非线性光学性质。
According to the principle of molecular engineering design, we design a new compound with a large D -π-A electric structure, model the electric structure by AM1 method and predict the polarizabilities at different static filed by finite filed/AM1 method.
关键词
分子设计
分子模拟
非线性光学
电子结构
molecular design
molecular modelling
nonlinear optics
electric structure
