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应用 ＣＮＤＯ／２研究了铼系聚吡咯络合物的结构及吸附小分子的行 为，探究了吸附过程的微观机制．优化了各个体系的几何构型，得到了稳定性与 相对于能量、结合能、吸附取向、分子间距的依存关系．
CNDO / 2 was used to study the structure of rhenium-based polypyrrole complex and the adsorption of small molecules. The microscopic mechanism of adsorption process was also investigated. The geometry of each system was optimized, and the dependence of stability and energy, binding energy, adsorption orientation and molecular spacing was obtained.