Development of a method for imaging molecular orbital pattern and foundation of momentum spectroscopy

分子轨道模式成像方法的发展和动量谱的基础

基本信息

批准号：
16205006
负责人：
TAKAHASHI Masahiko
金额：
$ 31.03万
依托单位：
Tohoku University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (A)
财政年份：
2004
资助国家：
日本
起止时间：
2004 至 2007
项目状态：
已结题

项目摘要

Various kinds of molecular properties such as reactivity are governed by molecular orbital pattern of a specific valence electron. The purpose of this project is to develop a method for imaging such molecular orbital pattern in momentum space.In order to realize this project, we have constructed an apparatus that aims to detect in triple coincidence the two outgoing electrons and the fragment ion produced by electron Compton scattering and to measure vector correlations among the three charged particles. The apparatus has been subsequently employed for dissociative ionization processes of the H_2 and O_2 molecules. Although the experimental results suffer from rather large statistical uncertainties, they are found to fulfill our expectations. For instance, the 2_<Sδ_g> electron orbital of the H_2 molecule has been observed in momentum space as what is elongated in the direction perpendicular to the molecular axis, which is well known to be stretched along the molecular axis in position space. This observation is due entirely to nature of Fourier transform. On the other hand, for the 2_<Pδ_u> orbital of the molecule, the p-type orbital nature, which lobes and a nodal plane lie in the direction parallel and perpendicular to the molecular axis respectively, has been clearly observed. In this way, we have successfully demonstrated for the first time that looking at molecular orbitals in the three dimensional form is totally possible.The achievements of this project has been highly evaluated as pioneering work for molecular orbital imaging, opening the door for detailed studies on bound electronic wave functions of molecules. This work has been invited to a broad range of international and domestic conferences (40 invited talks) and The Chemical Society of Japan (CSJ) Award for Creative Work has been provided to the head investigator in 2008 March.

各种分子性质（例如反应性）由特定价电子的分子轨道模式控制。该项目的目的是开发一种在动量空间中对此类分子轨道模式进行成像的方法。为了实现该项目，我们构建了。一种旨在检测三重重合的两个出射电子和电子康普顿散射产生的碎片离子并测量三个带电粒子之间的矢量相关性的装置，该装置随后被用于 H_2 和 O_2 的解离电离过程。尽管实验结果存在相当大的统计不确定性，但它们符合我们的预期，例如，在动量空间中观察到H_2分子的2_<Sδ_g>电子轨道在垂直方向上被拉长。分子轴，众所周知，它在位置空间中沿着分子轴拉伸。另一方面，对于 2_<Pδ_u> 轨道。分子中，p型轨道性质（波瓣和节面分别位于平行于分子轴的方向和垂直于分子轴的方向）已经被清楚地观察到，通过这种方式，我们首次成功地证明了观察分子轨道。该项目的成果被高度评价为分子轨道成像的开创性工作，为分子束缚电子波函数的详细研究打开了大门。国际、国内分子会议。（40次邀请演讲）和日本化学会（CSJ）创造性工作奖已于2008年3月授予首席研究员。

项目成果

期刊论文数量（275）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Two-step single-ionization mechanisms

DOI：
10.1103/physreva.73.032703
发表时间：
2006-03
期刊：
Physical Review A
影响因子：
2.9
作者：
R. W. Boeyen;N. Watanabe;J. Cooper;J. P. Doering;J. Moore;M. Coplan
通讯作者：
R. W. Boeyen;N. Watanabe;J. Cooper;J. P. Doering;J. Moore;M. Coplan

Role of two-step mechanisms in ionization-excitation of He studied by electron momentum spectroscopy and second Born calculations

通过电子动量谱和二次玻恩计算研究两步机制在 He 电离激发中的作用

DOI：
发表时间：
2006
期刊：
影响因子：
0
作者：
Y;Asano ed. al.;M. Takahashi;N. Watanabe
通讯作者：
N. Watanabe

(e,2e) spectroscopy study on fixed-in-space H_2 molecules by triple coincidence techniques (II)

(e,2e)三重符合技术对固定空间H_2分子的光谱研究(II)

DOI：
发表时间：
2006
期刊：
影响因子：
0
作者：
Okamoto;K. et al.;西野武士;M. Shibuya ed. al.
通讯作者：
M. Shibuya ed. al.

Valence satellites of neon by electron momentum spectroscopy

通过电子动量谱分析氖气的价卫星

DOI：
发表时间：
2004
期刊：
影响因子：
0
作者：
Y;Asano ed. al.;M. Takahashi;N. Watanabe;M. Takahashi ed. al.;高橋正彦;M. Takahashi;高橋正彦;M. Takahashi;渡邉昇;N. Watanabe ed. al.;N. Watanabe;N. A. Cherepkov;N. Watanabe ed. al.;三宅祐輔;Y. Miyake ed. al.;高橋正彦;M. Takahashi;M. Takahashi;M. Takahashi;三宅祐輔;Y. Miyake ed. al.;足立純一;J. Adachi ed. al.;渡邉昇;N. Watanabe ed. al.;渡邉昇;N. Watanabe ed. al.;高橋正彦;M. Takahashi;三宅祐輔;渡邉昇;Y. Miyake ed. al.;N. Watanabe ed. al.;渋谷昌弘;M. Takahashi;N. watanabe;M. Takahashi;N. Watanabe ed. al.;M. Takahashi;M. Takahashi;N. Watanabe;Y. Khajuria;P. S. Vinitsky;Y. Khajuria ed. al.;P. S. Vinitsky ed. al.;M. Takahashi;M. Takahashi ed. al.;高橋正彦;M. Takahashi;渡邉昇;N. Watanabe ed. al.;Y. Khajuria;Y. Khajuria ed. al.;穂坂綱一;寺本高啓;K. Hosaka ed. al.;T. Teramoto ed. al.;高橋正彦;M. Takahashi;足立純一;J. Adachi ed. al.;M. Shibuya ed. al.;高橋正彦;M. Takahashi ed. al.;趙泰慶;T. Cho ed. al.;Y. Khajuria;高橋正彦;渡邉昇;Y. Khajuria ed. al.;M. Takahashi ed. al.;N. Watanabe ed. al.;穂坂綱一;穂坂綱一;K. Hosaka ed. al.;K. Hosaka ed. al.;渡邉昇;Y. Khajuria;穂坂綱一;N. Watanabe ed. al.;Y. Khajuria ed. al.;K. Hosaka ed. al.;高橋正彦;M. Takahashi;A. De Fanis;A. De Fanis ed. al.;K. Hosaka;K. Hosaka ed. al.;P.S. Vinitsky;P. S. Vinitsky ed. al.;高橋正彦;M. Takahashi ed. al.;渡邉昇;Y. Khajuria;N. Watanabe ed. al.;Y. Khajuria ed. al.;高橋正彦;M. Takahashi;M. Takahashi;P. S. Vinitsky;Y. Khajuria;N. Watanabe
通讯作者：
N. Watanabe

(e,3-1e) reactions at large momentum transfer. details of the experiment and comparison with theory

(e,3-1e) 大动量转移时的反应。

DOI：
发表时间：
2004
期刊：
影响因子：
0
作者：
Y;Asano ed. al.;M. Takahashi;N. Watanabe;M. Takahashi ed. al.;高橋正彦;M. Takahashi;高橋正彦;M. Takahashi;渡邉昇;N. Watanabe ed. al.;N. Watanabe;N. A. Cherepkov;N. Watanabe ed. al.;三宅祐輔;Y. Miyake ed. al.;高橋正彦;M. Takahashi;M. Takahashi;M. Takahashi;三宅祐輔;Y. Miyake ed. al.;足立純一;J. Adachi ed. al.;渡邉昇;N. Watanabe ed. al.;渡邉昇;N. Watanabe ed. al.;高橋正彦;M. Takahashi;三宅祐輔;渡邉昇;Y. Miyake ed. al.;N. Watanabe ed. al.;渋谷昌弘;M. Takahashi;N. watanabe;M. Takahashi;N. Watanabe ed. al.;M. Takahashi;M. Takahashi;N. Watanabe;Y. Khajuria;P. S. Vinitsky;Y. Khajuria ed. al.;P. S. Vinitsky ed. al.;M. Takahashi;M. Takahashi ed. al.;高橋正彦;M. Takahashi;渡邉昇;N. Watanabe ed. al.;Y. Khajuria;Y. Khajuria ed. al.;穂坂綱一;寺本高啓;K. Hosaka ed. al.;T. Teramoto ed. al.;高橋正彦;M. Takahashi;足立純一;J. Adachi ed. al.;M. Shibuya ed. al.;高橋正彦;M. Takahashi ed. al.;趙泰慶;T. Cho ed. al.;Y. Khajuria;高橋正彦;渡邉昇;Y. Khajuria ed. al.;M. Takahashi ed. al.;N. Watanabe ed. al.;穂坂綱一;穂坂綱一;K. Hosaka ed. al.;K. Hosaka ed. al.;渡邉昇;Y. Khajuria;穂坂綱一;N. Watanabe ed. al.;Y. Khajuria ed. al.;K. Hosaka ed. al.;高橋正彦;M. Takahashi;A. De Fanis;A. De Fanis ed. al.;K. Hosaka;K. Hosaka ed. al.;P.S. Vinitsky;P. S. Vinitsky ed. al.;高橋正彦;M. Takahashi ed. al.;渡邉昇;Y. Khajuria;N. Watanabe ed. al.;Y. Khajuria ed. al.;高橋正彦;M. Takahashi;M. Takahashi;P. S. Vinitsky;Y. Khajuria;N. Watanabe;M. Takahashi;P. S. Vinitsky ed. al.;Y. Khajuria ed. al.
通讯作者：
Y. Khajuria ed. al.