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题名: The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex
作者: Shi, TJ;  Ge, JH;  Guo, JZ;  Zhu, QH
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2004-10-11
DOI: 10.1016/j.cplett.2004.08.098
卷: 397, 期:1-3, 页:160-168
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The energetics, geometrical structures, ionization process, dissociation channels of pyridine-ammonia (Py... NH3 and the corresponding cation complexes are investigated with ab initio theory. Vertical ionization potentials (vIPs) were calculated at the spin projection UMP2/6-31G(d,p) (PUMP2/6-31G(d,p)) level. During the relaxation process, the vertically ionized complex can gain some excess energy, which makes relevant dissociation channels favorable. The potential energy surface of the rearrangement processes and the dissociation channels were calculated at B3LYP/6-31G(d,p)//R(U)HF/6-31G(d,p) level, showing that when the Py... NH3 is vertically ionized, the dissociation into PyH+ and NH2 is the dominant channel. Also, the rearrangement processes (proton transfer) were investigated in detail by moving the proton along the hydrogen bond. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: AB-INITIO CALCULATION ;  MULTIPHOTON IONIZATION ;  WATER COMPLEXES ;  PROTON-TRANSFER ;  GAS-PHASE ;  CLUSTERS ;  MOLECULES ;  PHOTOIONIZATION ;  POTENTIALS ;  SPECTRA
语种: 英语
WOS记录号: WOS:000224368100031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139387
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.York Univ, Dept Chem, N York, ON M3J 1P3, Canada

Recommended Citation:
Shi, TJ,Ge, JH,Guo, JZ,et al. The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex[J]. CHEMICAL PHYSICS LETTERS,2004,397(1-3):160-168.
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