摘要
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 CNDO/2 method has been employed to study the adsorption behavior of H_2, O_2, and CO on pyrrole and model maeromolecules built up from pyrrole units. Different orientations of the adsorption of the adsorbed molecule relative to the heterocyclic hydrocarbon have been considered. The intermolecular distance has been optimized with respect to the energy for each composite system. The dependence of the interaction energy on the intermolecular distance and on the number of pyrrole units has been investigated. A series of useful rules in agreement with experimental findings are obtained.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1990年第8期754-760,共7页
Acta Chimica Sinica
基金
国家自然科学基金
