Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)

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	Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)
	Zhang, H; Zheng, GL; Lv, G; Geng, YZ; Ji, Q
刊名	CHINESE PHYSICS B
	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
内容类型	期刊论文
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.