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
通讯作者:Bu, Y
来源:Physical Review Letters
出版年:2012
卷:108
期:20
DOI:10.1103/PhysRevLett.108.207601
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.
收录类别:EI
资源类型:期刊论文
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