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The Proton Transfer Reaction in the Binary Cluster of Ammonia and Methanol
Li Lianbin,Wang Xiuyan
Author NameAffiliationE-mail
Li Lianbin State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023  
Wang Xiuyan State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 wangxy@ms.dicp.ac.cn 
Abstract:
The binary cluster of ammonia and methanol was studied using both laser MPI MS and the molecular beam technologies. Two serials of protonated cluster ions were measured:(CH3OH)n H+ and(CH3OH)n NH4+(1≤n≤14),which were produced from the proton transfer reactions in the binary clusters . The binary cluster of NH3 and CH3OD was also studied in the current work. The results showed that the transfer probability of the D in OD was several times larger than that of the H in CH3 . The calculation of binary cluster of CH3OH - NH3 with HF / STO - 3G and MP2 / 6 - 31G** basis sets,showed that the proton in OH was easier to transfer than that in CH3,as there was a barrier about 120kJ / mol for the proton in CH3 to transfer.
Key words:  Ammonia cluster,Protonated cluster ion,MPI,Proton transfer,ab initio calculation
FundProject:国家自然科学基金资助项目(29833080)
氨和甲醇团簇中的质子转移反应
李连斌,王秀岩*
摘要:
应用激光多光子电离质谱和分子束技术研究了氨和甲醇二元团簇,实验观测到两个系列质子化的团簇离子:(CH3OH)nH+和(CH3OH)nNH4+(1≤n≤14),其产生是经过二元团簇内的质子转移反应。同时也研究了氘代甲醇CH3OD和氨混合团簇,结果表明OD原子团中的D转移概率比CH3原子团中的质子转移概率大几倍。在HF/STO-3G和MP2/6-31G* *水平上对氨和甲醇二元团簇进行了计算,结果表明与CH3相比OH中的质子转移更加容易,因为CH3中的质子转移过程要克服高度约120kJ/mol的能垒。
关键词:  氨团簇  质子化团簇离子  多光子电离  质子转移  从头计算
DOI:1003-7713/2000/06-0641-08
分类号: