甲醇－乙醚团簇的多光子电离和从头算

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CH30H-(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 .

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

Methanol and diethyl ether molecular beam ,produced via superonic 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 B 3LYP/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 decompounds are CH3O and C2H5]2OH+.