Dynamics of Solvated Electrons in Liquid Medium Revealed by Theoretical Simulation Studies

• 作 者: JinxiangLiu;YuxiangBu;
• 机 构: Institute of Theoretical Chemistry,School of Chemistry and Chemical Engineering,Shandong University,
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　The solvation dynamics and reactivity of excess electrons in bulk liquid medium have attracted great attention in many areas of physics,chemistry,and biology.Excess electrons in the liquid environment are localized and stabilized by the local rearrangement of the surrounding solvent molecules.Such solvated electrons are known to play an important role in systems such as biochemical reactions and atmospheric chemistry.Despite numerous studies over many years,little is known about the microscopic details of these electron-induced chemical processes,and interest in the fundamental processes involved in the reactivity of trapped electrons continues.Therefore,we discuss our investigations of electrons solvated in various medium by means of ab initio molecular dynamics simulations.This approach allows us to characterize structural,dynamical,and reactive aspects of the solvated electron using all of the systems valence electrons.The primary innovations are related as follows.