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用分子力学方法预测了一个新的电荷转移盐(ET)2FeCl4的晶体结构.用密度泛函理论(DFT)对(ET)2FeCl4系列电荷转移盐的单晶电子能量进行了计算.通过对比相近晶体的晶体结构和电子能量,解释了计算所得晶体结构的合理性.
The molecular structure of a new charge-transfer salt (ET) 2FeCl4 has been predicted by molecular mechanics. The single crystal electron energy of (ET) 2FeCl4 series charge-transfer salts has been calculated by density functional theory (DFT) The crystal structure and electron energy explain the rationality of the calculated crystal structure.