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题名: Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane)
作者: Shi, TJ;  Wang, X;  Shi, XH;  Tian, ZX;  Zhu, QH
关键词: ab inition ;  proton transfer ;  hydrogen bond ;  potential energy curve
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2002-02-14
卷: 578, 页:135-143
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: By fixing the hydrogen bond length (0(...)H(...)N) at a value, the potential energy curves of the [(MHNH3)-H-...-N-...](+) were explored at the HF/6-31G(d) and B3LYP/6-31G(d) level of theory. The calculations indicate that as the hydrogen bond length is increased, the proton transfer barrier increases and the single-well potential energy curve tends to become double-welled. To model the proton transfer (PT) in 'real' system, the transition state connecting M-...(H-NH3)(+) and (M-H)+...NH3 has been optimized and the reaction path gives an estimate of the PT barrier. Correlated electronic structure calculation, coupled with ZPE correction, provides a better understanding of the PT barrier. (C) 2002 Elsevier Science B.V. All rights reserved.
关键词[WOS]: MP2 ENERGY ;  SURFACES ;  STORAGE ;  STATES ;  DIMER
语种: 英语
WOS记录号: WOS:000173617200017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139184
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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

Recommended Citation:
Shi, TJ,Wang, X,Shi, XH,et al. Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,578:135-143.
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