量子电子学报, 2013, 30 (3): 280, 网络出版: 2013-08-05  

醇/水混合团簇的多光子电离质谱及从头算研究

Multiphoton ionization mass spectrum of alcohol-water complex cluster and ab initio calculation
作者单位
巢湖学院物理与电子科学系, 安徽 巢湖 238000
摘要
利用多光子电离技术和飞行时间质谱仪实验研究了醇/水混合团簇的光电离质谱。 在脉冲激光波长为355 nm条件下, 观测到以质子化 (ROH)n(H2 O)H + 混合团簇离子和 (ROH)n H + 团簇离子为主的电离产物。醇水混合团簇电离后团簇离子发生内部质子 化转移反应是形成质子化团簇离子的主要原因。应用量化计算, 构造了质量数较小的几个团簇离子的 可能的空间几何构型, 发现二元团簇离子 (CH3 OH)n (H2 O)H + 是以 (CH3 OH)H + 作为内核离子, 再通过氢键 与其它分子组合而构成团簇离子。
Abstract
Alcohol-water complex clusters were studied by using multiphoton ionization technique and time-of-flight mass spectrometer. Laser with 355 nm wavelength was used as ionized source, protonated cluster ions (ROH)n (H2 O)H + and (ROH)n H + were observed where R=CH3 or C2 H5 . The formation of (ROH)n (H2 O)H + is mainly through proton transfer reaction intra alcohol-water clusters ions after laser multiphoton ionization. Some possible geometric structures of (CH3 OH)n (H2 O)H + with relatively small sizes were guessed using ab initio calculation method. The structures show that (CH3 OH)H + trends as the ion’s center, and then it combines with other methanol or ethanol molecule to form the final stable complex cluster ions.

许明坤, 王向贤, 余建立, 叶松. 醇/水混合团簇的多光子电离质谱及从头算研究[J]. 量子电子学报, 2013, 30(3): 280. XU Ming-kun, WANG Xiang-xian, YU Jian-li, YE Song. Multiphoton ionization mass spectrum of alcohol-water complex cluster and ab initio calculation[J]. Chinese Journal of Quantum Electronics, 2013, 30(3): 280.

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