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Multiphoton Ionization and ab initio Calculation Studies of the Hydrogen-Bonded ClustersC4H5N-(H2O)n
Li Yue,Hu Yongj,Liu Xianghong,Wang Xiuyan,Lou Nanquan
Author NameAffiliation
Li Yue State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 
Hu Yongj State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 
Liu Xianghong State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 
Wang Xiuyan State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 
Lou Nanquan State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023 
Abstract:
The multiphoton ionization of the hydrogen-bonded clusters C4H5N-(H2O)n was studied using a time-of-flight mass spectrometer at 355nm and 532nm laser wavelengths.At both wavelengths,a series of C4H5N-(H2O)n+and the protonated products C4H5N-(H2O)nH+ were obtained.The two-photon resonance ionization processes at 355nm make the ion intensities of pyrrole and the clusters obviously more abundant than at 532nm.Ab initio calculations show that in the protonated products,the proton prefers to link with α-C of pyrrole rather than with the N atom.The production of the protonated products needs an intracluster proton transfer reaction.The protonated products obtained at 532nm are suggested to arise from an intracluster penning ionization or a charge transfer process.The abnormally higher intensities of photofragments C4H4N-(H2O)n+(n≥1) than C4H4N+ are attributed to the stabilization effects of the cluster formation on the dissociation products C4H4N+ of the pyrrole molecule.
Key words:  Clusters,Hydrogen bonds,Pyrrole,Photoionization,ab initio calculation,Protontransfer,Penning ionization
FundProject:国家自然科学基金资助项目。
C4H5N-(H2O)n氢键团簇的多光子电离与从头计算研究
李玥,胡勇军,刘向红,王秀岩,楼南泉
摘要:
在355、532nm激光波长下用TOF质谱研究了C4H5N-(H2O)n氢键团簇体系的多光子电离。二波长下均得到一系列C4H5N-(H2O)n+及质子化产物C4H5N-(H2O)nH+。355nm下可能存在双光子共振电离过程,使得该波长下吡咯母体及团簇离子信号较532nm有明显增强。从头计算结果表明质子化产物的质子更可能连接于吡咯环的α-C原子,而不是N原子上,即光电离过程诱发了一个簇内的质子转移反应。在532nm下质子化产物的生成主要来自于一个发生于团簇内部的Penning电离或电荷转移过程。团簇的形成对吡咯光解产物的稳定化作用使得团簇系列C4H4N-(H2O)n+出现反常强度变化。
关键词:  氢键  团簇  吡咯  光电离  从头计算  质子转移  Penning电离
DOI:10.1088/1674-0068/13/1/11-19
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