关键词: 水自由基阳离子, 质谱分析, 有机质谱分析, 碰撞诱导解离, 分子光谱, 从头动力学模拟, 密度泛函理论计算

Abstract:  The studies of reactions involving water radical cations and their cluster ion ((H₂O)⁺_n)  can  better understand the mechanisms of certain natural processes,  such as proton transfer in aqueous solutions,  the formation of hydrogen bonds,  the destruction of bio-molecules such as DNA,  and the discovery of novel gas phase reactions and products. In addition,  the potential of water radical cations in  radio-biology have broad application prospects and its use as a primary reactive ion have attracted much attention for efficient selective  chemical ionization as well as improving the analytical sensitivity. At present, there are many studies on the bonding properties and  structure  of protonated water clusters and hydrated electrons, but there are few studies on the isolation and physicochemical properties of (H₂O)⁺_n due to  their ultra-high reaction activity and extremely short lifetime. Since significant progress has been made in the  technology  of mass spectroscopy,  molecular spectrometry  and high-precision  theoretical calculation of quantum chemistry, we review the current knowledge of    (H₂O)⁺_n, including  the formation  methods  and generation mechanisms,  structural theoretical simulation and experimental verification,   chemical property analysis,  and their application research.

Key words: water radical cation; , mass spectrometry analysis; , organic mass spectrometry analysis; , collision induced dissociation; , molecular spectroscopy; , ab initio dynamic simulation; , density functional theory calculation