中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia
作者: Shi, TJ;  Liu, L;  Yang, DL;  Zhu, QH
关键词: hydrogen bonding ;  molecular cluster ;  ab initio MO calculation ;  proton transfer
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2000-05-01
DOI: 10.3866/PKU.WHXB20000508
卷: 16, 期:5, 页:416-421
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The 1, 4-dioxane and ammonia cluster system was studied by ab initio MO calculation, The geometrical structures of neutral cluster, ionic cluster and fragment ions have been optimized at different levels of the basis set, Calculated results showed that the stable equilibrium structure of the neutral cluster R(NH3)(2) is a complex in the form of R - HNH2 - HNH2. The equilibrium structure of the ionic cluster is very different in geometry from that of the neutral cluster. The results also revealed the significant difference between the two kinds of fragment ions and the corresponding neutral cluster.
语种: 英语
WOS记录号: WOS:000087310500008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138705
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Acad Sinica, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Shi, TJ,Liu, L,Yang, DL,et al. Ab initio study on hydrogen bonding clusters between 1,4-dioxane and ammonia[J]. ACTA PHYSICO-CHIMICA SINICA,2000,16(5):416-421.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Shi, TJ]'s Articles
 [Liu, L]'s Articles
 [Yang, DL]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Shi, TJ]‘s Articles
 [Liu, L]‘s Articles
 [Yang, DL]‘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 
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!
Powered by CSpace