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] Shandong Univ, Ctr Mol Modeling & Simulat, Inst Theoret Chem, Jinan 250100, Peoples R China.; 更多
通讯作者:Bu, YX
通讯作者地址:[Bu, YX]Shandong Univ, Ctr Mol Modeling & Simulat, Inst Theoret Chem, Jinan 250100, Peoples R China.
来源:PHYSICAL REVIEW LETTERS
出版年:2012
卷:108
期:20
DOI:10.1103/PhysRevLett.108.207601
摘要: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.
收录类别:SCOPUS;SCIE
WOS核心被引频次:13
Scopus被引频次:13
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84861557787&doi=10.1103%2fPhysRevLett.108.207601&partnerID=40&md5=8998e955d18ad0ae8e7441e87fc7f7b9
TOP