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| 二氯二聚吡咯合铁的结构和吸附氢行为的CNDO／2研究 | |
| 引用本文： | 高扬 邬放 等. 二氯二聚吡咯合铁的结构和吸附氢行为的CNDO／2研究[J]. 辽宁大学学报(自然科学版), 1993, 20(1): 71-75 |
| 作者姓名： | 高扬 邬放 等 |
| 作者单位： | [1]辽宁大学化学系 [2]辽宁省轻工业学校 |
| 摘 要： | 应用CNDO／2方法研究了二氯二聚吡咯合铁配合物（DCBPF）的结构和H2在该配合物上的吸附行为，确定了配合物的稳定结构，讨论了被吸附分子相对于配合物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，探究了吸附的微观机制，得到了一些比较有意义的结果。 |
| 关 键 词： | DCBPF 吸附 氢 铁络合物 |
CNDO/2 Study on the Structure of Dichloride Bipyrrole Ferrous Complex and Its Adsorption Behavior for Hydrogen |
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| Gao Yang Liu Shangzhang Jin Rui. CNDO/2 Study on the Structure of Dichloride Bipyrrole Ferrous Complex and Its Adsorption Behavior for Hydrogen[J]. Journal of Liaoning University(Natural Sciences Edition), 1993, 20(1): 71-75 | |
| Authors: | Gao Yang Liu Shangzhang Jin Rui |
| Affiliation: | Gao Yang Liu Shangzhang Jin Rui Department of Chemistry,Liaoning UniversityWu Fang Liaoning Institute of Light Insdustry |
| Abstract: | The CNDO/2 method has been employed to study the structure of dichloride bipyrrole ferrous complex(DCBPF)and its adsorption for H_2.Different orientations of adsorbed molecule relative to the complex have been considered.The intermolecular distance has been opimized with respect to the energy for each composite system.The micromechanism of H_2 adsorption on DCBPF are discussed. |
| Keywords: | Polypyrrole Doping polymer Bipyrrole complex |
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