Direct Ab-initio Molecular Dynamics (MD) Study on the Ionization and Electron Capture Dynamics of Micro-Solvated Clusters

2014 Fiscal Year Final Research Report

• Project/Area Number: 24550001
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Hokkaido University
• Principal Investigator: TACHIKAWA Hiroto 北海道大学, 工学(系)研究科(研究院), 助教 (10207045)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 反応動力学 / 光イオン化 / 電子捕捉 / DNA損傷 / プロトン移動 / 溶媒和電子 / アブイニシオ計算 / 密度汎関数計算

Outline of Final Research Achievements

Reaction dynamics of micro-solvated molecules have been investigated by means of direct ab-initio molecular dynamics (MD) method. The purposes of this study are to elucidate the dominant factor on the reaction mechanism in micro-solvated clusters, and the effects of micro-solvation on the product reaction channels. The reaction systems used in the present study were water cluster, hydrated DNA base pair, hydrated thymine dimer, and oxygen molecule. It was found that the micro-solvation enhances efficiently proton transfer reactions following the ionization.

Free Research Field

量子化学