Changchun Institute of Optics,Fine Mechanics and Physics,CAS
Covalent intermolecular interaction of the nitric oxide dimer (NO)(2) | |
Zhang, H.; G. L. Zheng; G. Lv; Y. Z. Geng and Q. Ji | |
2015 | |
发表期刊 | Chinese Physics B
![]() |
卷号 | 24期号:9页码:5 |
摘要 | Covalent bonds arise from the overlap of the electronic clouds in the internucleus region, which is a pure quantum effect and cannot be obtained in any classical way. If the intermolecular interaction is of covalent character, the result from direct applications of classical simulation methods to the molecular system would be questionable. Here, we analyze the special intermolecular interaction between two NO molecules based on quantum chemical calculation. This weak intermolecular interaction, which is of covalent character, is responsible for the formation of the NO dimer, (NO)(2), in its most stable conformation, a cis conformation. The natural bond orbital (NBO) analysis gives an intuitive illustration of the formation of the dimer bonding and antibonding orbitals concomitant with the breaking of the pi bonds with bond order 0.5 of the monomers. The dimer bonding is counteracted by partially filling the antibonding dimer orbital and the repulsion between those fully or nearly fully occupied nonbonding dimer orbitals that make the dimer binding rather weak. The direct molecular mechanics (MM) calculation with the UFF force fields predicts a trans conformation as the most stable state, which contradicts the result of quantum mechanics (QM). The lesson from the investigation of this special system is that for the case where intermolecular interaction is of covalent character, a specific modification of the force fields of the molecular simulation method is necessary. |
收录类别 | SCI |
文献类型 | 期刊论文 |
条目标识符 | http://ir.ciomp.ac.cn/handle/181722/55516 |
专题 | 中科院长春光机所知识产出 |
推荐引用方式 GB/T 7714 | Zhang, H.,G. L. Zheng,G. Lv,et al. Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)[J]. Chinese Physics B,2015,24(9):5. |
APA | Zhang, H.,G. L. Zheng,G. Lv,&Y. Z. Geng and Q. Ji.(2015).Covalent intermolecular interaction of the nitric oxide dimer (NO)(2).Chinese Physics B,24(9),5. |
MLA | Zhang, H.,et al."Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)".Chinese Physics B 24.9(2015):5. |
条目包含的文件 | 下载所有文件 | |||||
文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
Zhang-2015-Covalent (682KB) | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论