Ab initio Molecular-Dynamics Study of Dissociation Mechanism of Highly Charged Molecules

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Ohmura, Satoshi^1 ; Nagaya, Kiyonobu^1 ; Shimojo, Fuyuki^2 ; Yao, Makoto^1

Department of Physics, Kyoto University, Kyoto 606-8502, Japan^1

Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan^2

关键词: Ab initio molecular dynamics;    Ab initio molecular dynamics simulation;    Bromophenols;    Carbon rings;    Charged molecule;    Dissociation mechanisms;    Hydrogen atoms;    Hydrogen dissociation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012039/pdf
DOI  :  10.1088/1742-6596/510/1/012039

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Charge state dependence of dissociation mechanisms of the highly charged bromophenol (C6H5OHBr)n+(n≤10) is studied by ab initio molecular dynamics simulations based on density functional theory. When the charge state n is 6 or 7, one or two hydrogen atoms dissociate in the first stage (at times shorter than 20 fs) while all hydrogen atoms dissociate when the charge state is over 7. After hydrogen dissociation, the carbon ring breaks at about 150 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n 6, 7) or shrink (n ≥ 8).