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题名: Ab initio calculation and multiphoton ionization studies of pyrimidine-(methanol)(n) clusters
作者: Zhang, BL;  Cai, Y;  Mu, XL;  Lou, NQ;  Wang, XY
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2001-12-06
DOI: 10.1021/jp012799m
卷: 105, 期:48, 页:10800-10806
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 multiphoton ionization of the hydrogen-bonded clusters C4H4N2-(CH3OH)(n) was studied using a time-of-flight mass spectrometer at the wavelengths of 355 and 532 nm. At both wavelengths, a series of C4H4N2-(CH3OH)(n)H+ ions were obtained. The clusters were also studied by ab initio calculations at B3LYP/6-31G**, MP2/6-31G**, and B3LYP/6-311+G(2df.2p) levels. The equilibrium geometries of both neutral and ionic C4H4N2-(CH3OH)(n) (n = 1, 2) clusters and the dissociation channels and dissociaton energies of the ionic clusters are presented. The results show that when C4H4N2-CH3OH is vertically ionized, C4H4N2H+ and CH3O are the dominant products via a fast proton-trans fer reaction. A high energy barrier makes another channel corresponding to the production of C4H4N2H+ and CH2OH disfavored. The dominant dissociation products of C4H4N2-(CH3OH)(2)(+) should be protonated ions C4H4N2-(CH3OH)H+. In C4H4N2-(CH3OH)H+, the proton prefers to link with the N atom of pyrimidine.
关键词[WOS]: ELECTRON-IMPACT IONIZATION ;  METHANOL CLUSTERS ;  HYDROGEN-BOND ;  DECOMPOSITION ;  PYRIMIDINE ;  MOLECULES ;  NITROGEN ;  OXYGEN ;  ENERGY
语种: 英语
WOS记录号: WOS:000172600600006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139022
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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, BL,Cai, Y,Mu, XL,et al. Ab initio calculation and multiphoton ionization studies of pyrimidine-(methanol)(n) clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2001,105(48):10800-10806.
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