标题：Solvation and evolution dynamics of an excess electron in supercritical CO2
作者：Wang, Zhiping ;Liu, Jinxiang ;Zhang, Meng ;Cukier, Robert I. ;Bu, Yuxiang
作者机构：[Wang, Zhiping ;Liu, Jinxiang ;Zhang, Meng ;Bu, Yuxiang ] Center of Molecular Modeling and Simulation, Institute of Theoretical Chemistry, Shandong Un 更多
来源：Physical Review Letters
摘要：We present an abinitio molecular dynamics simulation of the dynamics of an excess electron solvated in supercritical CO2. The excess electron can exist in three types of states: CO2-core localized, dual-core localized, and diffuse states. All these states undergo continuous state conversions via a combination of long lasting breathing oscillations and core switching, as also characterized by highly cooperative oscillations of the excess electron volume and vertical detachment energy. All of these oscillations exhibit a strong correlation with the electron-impacted bending vibration of the core CO2, and the core-switching is controlled by thermal fluctuations. © 2012 American Physical Society.