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本文基于DFT方法计算了2,3,7,8-四氯二苯并对二恶英(2,3,7,8-TCDD)结构和振动性质。为了考察分子与金属表面的吸附和相互作用,建立了两种金属银离子与2,3,7,8-TCDD分子的复合体系,计算了它们的分子结构、电子结构和振动性质。基于计算结果详细分析了结构的变化、金属离子与分子中不同原子之间的相互作用;另外,根据不同体系拉曼散射强度的变化,对拉曼强度变化较大的特征振动进行了分析和讨论。文中给出的计算结果可用于指导相应的实验研究。
In this paper, the structure and vibrational properties of 2,3,7,8-tetrachlorodibenzo-p-dioxins (2,3,7,8-TCDD) were calculated based on the DFT method. In order to investigate the adsorption and interaction between molecules and metal surfaces, two kinds of complex systems of metal silver ions with 2,3,7,8-TCDD molecules were established and their molecular structures, electronic structures and vibrational properties were calculated. Based on the calculated results, the structural changes and the interactions between metal ions and different atoms in the molecule are analyzed in detail. In addition, the characteristic vibration with large Raman intensity changes is analyzed and discussed according to the different Raman scattering intensities of different systems . The results given in this paper can be used to guide the corresponding experimental study.