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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。
Based on the principle of molecular engineering, a compound molecule with large D-π-A electronic structure was designed. The electronic structure of the target molecule was calculated by molecular simulation. The nonlinear optical properties of the molecule were predicted by finite field method.