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题名: Hydrogen bonds in 1,4-dioxane/ammonia binary clusters
作者: Shi, TJ;  Ge, JH;  Zhang, JW;  Zhu, QH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-05-08
DOI: 10.1063/1.1689291
卷: 120, 期:18, 页:8453-8462
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: With synchrotron radiation, we have studied the photoionization and dissociation of 1,4-dioxane/ammonia clusters in a supersonic expansion. The observed major product ions are the 1,4-dioxane cation M+ and protonated cluster ions M(NH3)(n)H+ (where M = 1,4-dioxane), and the intensities of the unprotonated cluster ions M (NH3)(n)(+) are much lower. Fully optimized geometries and energies of the neutral cluster M(NH3)2 and related cluster ions have been obtained using the ab initio molecular orbital method and density functional theory. The potential energy surface of the excited state of M(NH3)(2)(+) was also calculated. With these results, the mechanisms of different photoionization-dissociation channels have been suggested. The most probable channel is electron ejection from the highest occupied molecular orbital, followed by the dissociation into M+ and (NH3)(2). For another main channel, after removing an electron from the second highest occupied molecular orbital, the intracluster proton transfer process takes place to form the stable unprotonated cluster ion M(NH3)H+-NH2, which usually leads to the dissociated protonated cluster ion M(NH3)H+ and a radical NH2. (C) 2004 American Institute of Physics.
关键词[WOS]: HYPERVALENT MOLECULAR CLUSTERS ;  PROTON-TRANSFER REACTIONS ;  AMMONIA CLUSTERS ;  MULTIPHOTON IONIZATION ;  METHANOL CLUSTERS ;  DISSOCIATION DYNAMICS ;  PHOTOELECTRON-SPECTROSCOPY ;  ELECTRON-IMPACT ;  PHOTOIONIZATION ;  FRAGMENTATION
语种: 英语
WOS记录号: WOS:000221298500015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139342
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
2.Tianjin Univ, Sch Chem Engn, Dept Pharmaceut Engn, Tianjin 300072, Peoples R China
3.USTC, Natl Synchrotron Radiat Lab, Hefei 230027, Peoples R China

Recommended Citation:
Shi, TJ,Ge, JH,Zhang, JW,et al. Hydrogen bonds in 1,4-dioxane/ammonia binary clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2004,120(18):8453-8462.
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