中国科学院理论物理研究所机构知识库
Advanced  
ITP OpenIR  > 理论物理所2015年知识产出  > 期刊论文
题名: Covalent intermolecular interaction of the nitric oxide dimer (NO)(2)
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
学科分类: Physics
DOI: http://dx.doi.org/10.1088/1674-1056/24/9/093101
通讯作者: Ji, Q (reprint author), Hebei Univ Technol, Sch Sci, Tianjin 300401, Peoples R China.
文章类型: Article
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.
类目[WOS]: Physics, Multidisciplinary
关键词[WOS]: NO DIMER ;  MOLECULAR-DYNAMICS ;  ELECTRONIC STATES ;  FORCE-FIELD ;  ENERGIES ;  N2O2
收录类别: SCI
项目资助者: National Natural Science Foundation of China [90403007, 10975044, 11147103] ;  Key Subject Construction Project of Hebei Provincial Universities, China ;  Research Project of Hebei Education Department, China [Z2012067, Z2011133] ;  Open Project Program of State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, China [Y5KF211CJ1]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/20877
Appears in Collections:理论物理所2015年知识产出_期刊论文

Files in This Item:
File Name/ File Size Content Type Version Access License
Covalent intermolecular interaction of the nitric oxide dimer (NO)(2).pdf(684KB)期刊论文出版稿开放获取View 联系获取全文

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhang, H]'s Articles
 [Zheng, GL]'s Articles
 [Lv, G]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhang, H]‘s Articles
 [Zheng, GL]‘s Articles
 [Lv, G]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
文件名: Covalent intermolecular interaction of the nitric oxide dimer (NO)(2).pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院理论物理研究所 - Feedback
Powered by CSpace