【作者】 张常哲； 步宇翔；

【Author】 Changzhe Zhang;Yuxiang Bu;School of Chemistry and Chemical Engineering,Shandong University;

【机构】 山东大学化学与化工学院；

【摘要】 本工作提出了一种包括从头算分子动力学模拟方法及基于定域复合势的含时波包动力学方法的组合计算动力学方法,并进一步研究了溶液中溶剂化电子诱导分子破坏的动力学细节。其主要特点就是利用从头算分子动力学模拟获得与溶剂化电子分布、转移有关的位能面,结合基于定域势的含时波包动力学方法表征反应动力学细节,同时反映溶剂化电子的结构状态及其演化动力学。更多还原

【Abstract】 This work presents a combined ab initio molecular dynamics simulation and time-dependent wave-packet dynamics method to investigate the reactivity of weakly bound electron in solution. The detailed reaction mechanism about solvated electron induced molecule damage in solution is explored using this combined method. The main techniques include i) using ab initio molecular dynamic simulation to obtain potential energy surfaces associated with distribution and transfer of solvated electron, and ii) further using the local complex potential based time dependent wave-packet method to obtain the relevant dynamics parameters and characterize the reactivity and structures, states and evolution dynamics of the solvated electrons.更多还原