【摘要】 采用从头计算分子轨道方法,研究了乙烯与不同金属盐M X(M代表A g和Cu;X代表F、C l、B r和I)的吸附特性.计算结果表明金属盐的阴离子和阳离子对其络合吸附乙烯的性能均有明显影响.阴离子影响络合吸附强弱的顺序是:F->C l->B r->I-;阳离子影响络合吸附强弱的顺序是:Cu+>A g+.自然成键轨道(NBO)理论方法对原子电荷、轨道电子分布和轨道能量的分析结果很好地解释了阴离子和阳离子影响乙烯-金属盐络合性能的原因.更多还原

【Abstract】 An ab initio molecular orbital study was performed to determine the effects of anion and cation on C₂H₄ adsorption on MX（M=Ag,Cu;X=F,Cl,Br,I）. The calculation results show that: both anion and cation have obvious effects on performance of CH₄ adsorption;the following trends of anion and cation effects were obtained for the adsorption of C₂H₄ on MX: F^->Cl^->Br^->I^-for anions,and Cu⁺>Ag⁺ for cations.The detailed analytical results of atomic charge,electronic distribution and orbital energy using natural bond orbital（NBO） theory can explain the reason that ations and cations have significant effects on the adsorption of C₂H₄ with metal halides.更多还原