甲醇-乙醚团簇的多光子电离和从头算(英文)  

The multiphoton ionization and ab initio calculation methanol and diethyl ether cluster

作　　者：乔光[1] 王艳[1] 张树东[1] 孔祥和[1] 

机构地区：[1]常熟理工学院物理与电子工程学院,常熟215500

出　　处：《原子与分子物理学报》2008年第4期967-972,共6页Journal of Atomic and Molecular Physics

摘　　要：在355 nm波长下用激光电离飞行时间质谱装置研究了氢键团簇甲醇/乙醚混合团簇的多光子电离,飞行时间质谱仪观测到一系列质子化团簇,为了探讨质子化团簇的形成机理,在B3LYP/6-31++G(d,p)//B3LYP/6-311++G(d,p)基组水平上计算了CH3OH-(C2H5)2O离子和中性团簇的稳定几何结构和解离通道和解离能,发现存在一个质子转移过程,解离产物主要为CH3O和[(C2H5)2O]H+.Methanol and diethyl ether molecular beam, produced via supersonic expansion of their mixture sample carried with neon gas through a pulsed valve, was ionized by ultraviolet pulsed laser of 355 nm, a series of protonated mixture clusters were observed with time-of-flight mass spectrometer. In order to find the basic mechanism of protonated clusters, the CH3OH- （C2H5）2O system was studied by ab initio calculation at B3LYP/6-31 ＋ ＋ G（d ,p）//B3LYP/6-311 ＋ ＋ G（d, p） levels, according to the results we obtained the geometric structures, dissociation channels and dissociation energies of neutral and ionized clusters. There is a process of proton transfer and the main deeompounds are CH3O and [ （C2H5）2O ]H^＋.

关 键 词：团簇 从头算 飞行时间质谱 

分 类 号：O56[理学—原子与分子物理]