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Development of direct ab-initio dynamics method and its application to reaction design

直接从头算动力学方法的发展及其在反应设计中的应用

基本信息

批准号：
15550001
负责人：
TACHIKAWA Hiroto
金额：
$ 2.5万
依托单位：
Hokkaido University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2003
资助国家：
日本
起止时间：
2003 至 2004
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15550001/
关键词：
Ab-initio MD Direct ab-initio dynamics Cluster chemistry Reaction dynamics Diffusion dynamics Ionization dynamics Electron capture 溶媒効果

项目摘要

Direct ab-initio dynamics method to treat reaction dynamics 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 the 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 salvation time.

本文发展了处理反应动力学的直接从头算动力学方法，并将其应用于石墨表面的化学反应和离子、原子扩散动力学。在该方法中，反应体系的所有自由度都精确地包含在反应过程中。作为一个模型案例，我们用直接从头算动力学方法研究了水分子团簇的电离动力学。结果发现，离子化的水分子的质子在电离后200 fs内迅速转移到相邻的水分子。通过轨道计算研究了水分子团簇的电子俘获。过剩电子首先被捕获在水分子团簇的表面态，然后水分子逐渐向过剩电子方向移动，电子的1 s-2 p跃迁随着拯救时间的增加而发生蓝移.

项目成果

期刊论文数量（66）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

TD-DFT calculations of the potential energy curves for the trans-cis photo-isomerization of protonated Schiff base of retinal

视网膜质子化希夫碱反式-顺式光异构化势能曲线的TD-DFT计算

DOI：
发表时间：
2005
期刊：
J.Photochem.Photobiol.B 76
影响因子：
0
作者：
Hiroto TACHIKAWA;Teshuji IYAMA
通讯作者：
Teshuji IYAMA

Dynamics of the hole-capture processes in biphenyl and poly(4-vinyl-biphenyl) : A direct ab initio trajectory study

联苯和聚（4-乙烯基联苯）中的空穴捕获过程的动力学：直接从头算轨迹研究

DOI：
发表时间：
2003
期刊：
JOURNAL OF PHYSICAL CHEMISTRY B 107
影响因子：
0
作者：
Hiroto TACHIKAWA;Hiroshi Kawabata;Hiroto TACHIKAWA;Hiroto TACHIKAWA;Hiroto TACHIKAWA;Hiroto TACHIKAWA
通讯作者：
Hiroto TACHIKAWA

Structures and excitation energies of ozone-water clusters O_3(H_2O)_n (n=1-4)

臭氧水团簇O_3(H_2O)_n (n=1-4)的结构和激发能