title: Solvation and evolution dynamics of an excess electron in supercritical CO2.
abstract: We present an ab initio 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.
authors.affiliation: The Center of Molecular Modeling & Simulation, Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, People's Republic of China.
authors.forename: Zhiping
authors.initials: Z
authors.lastname: Wang
authors.forename: Jinxiang
authors.initials: J
authors.lastname: Liu
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.forename: Robert I
authors.initials: RI
authors.lastname: Cukier
authors.forename: Yuxiang
authors.initials: Y
authors.lastname: Bu
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D004583:Electrons; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions / Q000737:chemistry
chemical_list: D012996:Solutions; D002245:Carbon Dioxide