| 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) |
附件 |
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| 氨和甲醇团簇中的质子转移反应 |
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李连斌, 王秀岩*
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中国科学院大连化学物理研究所,分子瓜动力学国家重点实验室,大连 116023
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| 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: |
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