关键词: 氢键团簇, 多光子电离, 从头计算

Abstract:

The multiphoton ionization and dissociation of azabenzenes-solvent clusters were studied using a time-of-flight mass spectrometer, nano- and femtosecond lasers. Due to the fact that the problem was resolved technically, the experiments about multiphoton ionization of pyrimidine-water in gas phase were performed successfully. The multiphoton ionization mass spectroscopy of the clusters was observed for the first time. The experimental results indicate sequences of protonated cluster ions are formed. Based on both ab initio calculations results and dependence of cluster ion intensity on the laser power, the processes of proton transfer and charge transfer within the clusters were presented. During the femtosecond laser photonionization of pyridine clusters, the coexistencephenomena of protonated and unprotonated cluster ions was observed first. The existence of pyridine dimmer ions and relevant calculation results indicate that the C-H...Nbonds can be formed between pyridine molecules, which corrected some reported results and also provided with a good example for the study of weak bond clusters. The multiphoton ionization results of pyrimidine-methanol and pyridazine-methanol clusters are presented for the first time. It is also found that only the protonated cluster ions are produced after clusters' ionization. The stable structures of all clusters were obtained theoretically, and the mechanisms and processes of proton transfer after ionization were elucidated.

Key words: hydrogen-bonded clusters, multiphoton ionization, ab initio calculation