Development of full dimensional ab-initio direct dynamics method and its application to chemical reactions

点击翻译按钮获取中文摘要

Direct ab-initio dynamics method to treat reaction dynamios has been developed and applied to several chemical reactions and diffusion dynamics of ion and atoms on graphite surfaces. In this new method, all degrees of freedom of reaction system are precisely included during tbe reaction. As a model case, the ionization dynamics of water clusters have been investigated by means of direct ab-initio dynamics method. It was found that a proton of the ionized water molecule is rapidly transferred to the neighboring water molecule within 200 fs after the ionization. Electron capture of water clusters was also studied by the trajectory calculations. The excess electron was trapped firstly in the surface state of water cluster, and then the water molecules oriented gradually toward the excess electron. The 1s-2p transition of electron was blue-shifted as a function of solvation time.