ICCAS OpenIR
The ionization and dissociation mechanisms of pyridine-ammonia hydrogen bonding complex
Shi, TJ; Ge, JH; Guo, JZ; Zhu, QH
2004-10-11
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume397Issue:1-3Pages:160-168
AbstractThe 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.
DOI10.1016/j.cplett.2004.08.098
Indexed BySCI
Language英语
WOS IDWOS:000224368100031
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/82480
Collection中国科学院化学研究所
Corresponding AuthorShi, TJ
Affiliation1.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
GB/T 7714
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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