Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)
文献类型：期刊论文
| 作者 | Zhang, H; Zheng, GL; Lv, G; Geng, YZ; Ji, Q |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2015 |
| 卷号 | 24期号:9页码:93101 |
| 关键词 | nitric oxide dimer intermolecular interaction natural orbital covalent bond |
| 通讯作者 | Ji, Q (reprint author), Hebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China. |
| 英文摘要 | 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. |
| 学科主题 | Physics |
| 类目[WOS] | Physics, Multidisciplinary |
| 关键词[WOS] | NO DIMER ; MOLECULAR-DYNAMICS ; ELECTRONIC STATES ; FORCE-FIELD ; ENERGIES ; N2O2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/20877]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | Zhang, H,Zheng, GL,Lv, G,et al. Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)[J]. CHINESE PHYSICS B,2015,24(9):93101. |
| APA | Zhang, H,Zheng, GL,Lv, G,Geng, YZ,&Ji, Q.(2015).Covalent intermolecular interaction of the nitric oxide dimer (NO)(2).CHINESE PHYSICS B,24(9),93101. |
| MLA | Zhang, H,et al."Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)".CHINESE PHYSICS B 24.9(2015):93101. |
入库方式： OAI收割
来源：理论物理研究所
浏览0
下载0
收藏0
其他版本
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。