论文部分内容阅读
YAG脉冲激光的三倍频输出(355 nm)3光子共振电离由脉冲分子束超声膨胀产生的甲醇团簇,观测到质子化的团簇离子序列(CH3OH)nH+(n=1~15),其中n=1~3的团簇离子强度明显大于其他尺寸的团簇离子,而n>3的强度随n的增大依次减小,且这种强度分布特征与电离激光相对于脉冲分子束的延时无关,同时对团簇离子的产生受实验条件的影响作了探讨。结合密度泛函密度泛函理论中的B3LYP杂化方法加6-31G++基组水平上的计算,推测了质子化甲醇离子的结构及稳定性,并讨论了甲醇团簇电离后的质子转移反应生成质子化团簇的机理。而对于另一个水合质子化团簇序列H+(H2O)(CH3OH)n,由于溶剂化的影响只在较大尺寸时才出现。
(355 nm) of YAG pulsed laser. 3-Photon Resonance Ionization The cluster of methanol produced by sonophoresis of pulsed molecular beam was observed. The protonated cluster ion sequence (CH3OH) nH + (n = 1-15) was observed, The intensity of cluster ions with n = 1 ~ 3 is obviously larger than that of cluster ions of other sizes, while the intensity of n> 3 decreases with the increase of n, and the intensity distribution is similar to that of ionization laser with respect to pulsed molecular beam When the cluster ions produced by the influence of experimental conditions were discussed. The structure and stability of protonated methanol ions were deduced based on B3LYP hybridization with density functional theory (DFT-B3LYP) and 6-31G ++ basis sets. The proton transfer reaction of methanol clusters was also discussed Mechanism of protonated clusters. While for another hydrated protonated cluster sequence H + (H2O) (CH3OH) n, the effect of solvation occurs only at larger sizes.