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The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex
Shi, TJ; Ge, JH; Guo, JZ; Zhu, QH
刊名CHEMICAL PHYSICS LETTERS
2004-10-11
DOI10.1016/j.cplett.2004.08.098
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
关键词[WOS]AB-INITIO CALCULATION ; MULTIPHOTON IONIZATION ; WATER COMPLEXES ; PROTON-TRANSFER ; GAS-PHASE ; CLUSTERS ; MOLECULES ; PHOTOIONIZATION ; POTENTIALS ; SPECTRA
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.
语种英语
WOS记录号WOS:000224368100031
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139387
专题中国科学院大连化学物理研究所
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
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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.
APA Shi, TJ,Ge, JH,Guo, JZ,&Zhu, QH.(2004).The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex.CHEMICAL PHYSICS LETTERS,397(1-3),160-168.
MLA Shi, TJ,et al."The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex".CHEMICAL PHYSICS LETTERS 397.1-3(2004):160-168.
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