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应用CNDO/2法研究了H_2,O_2和CO在吡咯和由吡咯单元构成的模型大分子上的吸附行为,讨论了被吸附分子相对于杂环烃的不同吸附取向的影响,优化了各个体系相对于能量的分子间距。考察了相互作用能依赖于分子间距和吡咯基单元的数目,得到了一系列与相关实验相互印证的有用的规律。
The adsorption behavior of H_2, O_2 and CO on pyrrole and the model macromolecule composed of pyrrole units was studied by CNDO / 2 method. The influence of adsorbed molecules on the different adsorption orientations of heterocyclic hydrocarbons was discussed. The molecular distance between the energies. It is investigated that the interaction can depend on the molecular spacing and the number of pyrrolyl units, and a series of useful rules that are mutually validated by related experiments are obtained.