Development of direct ab-initio dynamics method and its application to molecular designs

直接从头算动力学方法的发展及其在分子设计中的应用

• 批准号: 17550001
• 负责人: TACHIKAWA Hiroto
• 金额: $ 2.24万
• 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: 2005
• 资助国家: 日本
• 起止时间: 2005 至 2006
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-17550001/
• 关键词: Theoretical molecular design; Reaction dynamics; Design of hybrid complex; Materials Design; Nano-cluster; Cluster chemistry; Molecular dynamics; 反応設計; クラスター場; 励起状態ダイナミックス

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 ls-2p transition of electron was blue-shifted as a function of solvation 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。过量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量电子方向移动，电子的ls-2 p跃迁随溶剂化时间发生蓝移.

项目成果

The electronic structures of all trans form of permethyl-oligosilane radical cation with longer chain : A density functional theory study

长链全甲基低聚硅烷自由基阳离子全反式的电子结构:密度泛函理论研究

• 发表时间: 2006
• 期刊: J. Organometal. Chem. 691
• 作者: S.Nagaoka;K.Mase;H.Kawabata
• 通讯作者: H.Kawabata

Na(H_2O) dynamics following electron detachment from Na^-(H_20) anion

电子从 Na^-(H_20) 阴离子脱离后的 Na(H_2O) 动力学

• 发表时间: 2006
• 期刊: Chem. Phys. Lett. 431
• 作者: H.Tachikawa;S.Abe;Hiroto TACHIKAWA;S.Kondo
• 通讯作者: S.Kondo

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

• 发表时间: 2005
• 期刊: Inorg.Chim.Acta 358(2)
• 作者: Hiroto TACHIKAWA;Hiroto TACHIKAWA
• 通讯作者: Hiroto TACHIKAWA

Potential energy curves along the diffusion paths of NO on the small-sized Cu(100) model cluster

小型Cu(100)模型团簇上NO沿扩散路径的势能曲线

• 发表时间: 2005
• 期刊: J.Mol.Struc (THEOCHEM) 718(1)
• 作者: Hiroto TACHIKAWA;Hiroto TACHIKAWA;Hiroto TACHIKAWA
• 通讯作者: Hiroto TACHIKAWA

Diffusion dynamics of the Li+ ion on a model surface of amorphous carbon: a direct molecular orbital dynamics study.

• DOI: 10.1021/jp051418s
• 发表时间: 2005-06
• 期刊: The journal of physical chemistry. B
• 作者: H. Tachikawa;A. Shimizu