Theory of Electronic and Nuclear Wavepacket Dynamic (Application to the structure deformation and electron transfer of molucular in laser field)

电子核波包动力学理论(在激光领域分子结构变形和电子转移中的应用)

基本信息

  • 批准号:
    12640484
  • 负责人:
  • 金额:
    $ 2.18万
  • 依托单位:
  • 依托单位国家:
    日本
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
  • 财政年份:
    2000
  • 资助国家:
    日本
  • 起止时间:
    2000 至 2001
  • 项目状态:
    已结题

项目摘要

To understand the ultrafast electronic dynamics in intense fields, we have been developing an efficient grid point method, the dual transformation method, for solving the time-dependent Schrodinger equation for the electronic degrees of freedom of a molecule. We have applied this method to small molecular systems such as H_2. The vibrational degree of freedom is also incorporated in the calculation of H^+_2 without resorting to the Born-Oppenheimer approximation.In a long wavelength case, for H_2, the localized ionic (bond) states H^+H^- and H^-H^+ appear alternately according to the optical cycle, through which tunnel ionization proceeds. After one-electron ionization from H_2, H^+_2 is prepared around the equilibrium internuclear distance of H_2. The bond distance of H^+_2 is then stretched by the applied field. With the help of ab initio molecular orbital calculations, we also demonstrate molecular structure deformations characteristic of intense-field dynamics such as symmetric two-bond stretching of CO_2 cations. The wave packet approach enables visualization of electron-nucleus correlation and two-electron dynamics in intense laser fields.Electronic motion can be controlled by adjusting the intensity, frequency, and pulse length. As an example, we have examined the electronic dynamics of H_2 in a short wavelength case (〜100 nm). Contrary to the long wavelength case, the electron pair is created near the proton at which the dipole interaction energy becomes higher. The nonstationary states H^+H^- and H^-H^+ appear alternately with a period inherent to the molecule even after the incident pulse has fully decayed. Ultrafast electron hopping between the nuclei can be controlled by a second pulse. Using this two-pulse scheme, we are able to enhance or suppress the ionization.
为了理解强场中的超快电子动力学,我们一直在发展一种有效的格点方法,即对偶变换方法,用于求解分子电子自由度的含时薛定谔方程。我们将这种方法应用于小分子体系,如H_2。在H_2的计算中也考虑了振动自由度,而不是采用Born-Oppenheimer近似。在长波长情况下,对于H_2,定域离子(键)态H^+H^-和H^-H^+根据光学循环交替出现,通过这个光学循环进行隧道电离。H_2的单电子电离后,在H_2的平衡核间距离附近生成H^+_2,H^+_2的键距被外加电场拉长。在从头算分子轨道计算的帮助下,我们还展示了强场动力学特征的分子结构形变,如CO_2离子的对称双键伸展。波包方法可以可视化强激光场中的电子-核关联和双电子动力学,可以通过调节强度、频率和脉冲长度来控制电子运动。作为例子,我们研究了在短波长(~100 nm)情况下H_2的电子动力学。与长波情况相反,电子对在偶极相互作用能变得更高的质子附近产生。即使在入射脉冲完全衰变之后,非定态态H^+H^-和H^-H^+仍以分子固有的周期交替出现。原子核之间的超快电子跳跃可以由第二个脉冲控制。利用这种双脉冲方案,我们能够增强或抑制电离。

项目成果

期刊论文数量(41)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
H.Kono: "Development of a dual transformation method and its application to electronic and nuclear dynamics"RIKEN Review. 29. 60-65 (2000)
H.Kono:“双变换方法的发展及其在电子和核动力学中的应用”RIKEN Review。
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    0
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H. Kono and I. Kawata: "Electronic and nuclear dynamics of molecules in intense laser fields"Kikan Kagaku Sousetu 46 "Ultrafast Chemical Dynamics" (Chemical Society of Japan, Tokyo, 2000). 244-253 (2000)
H. Kono 和 I. Kawata:“强激光场中分子的电子和核动力学”Kikan Kagaku Sousetu 46“超快化学动力学”(日本化学会,东京,2000 年)。
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H.Kono, I.Kawata: "Eletronic dynamics and structure of molecules in intense laser fields"Advances in Multi-Phton Processes and Spectroscopy. 14. 165-188 (2001)
H.Kono、I.Kawata:“强激光场中的电子动力学和分子结构”多光子过程和光谱学的进展。
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    0
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I.Kawata et al.: "Enhanced ionization of the two electron molecules H_2 in intense laser fields"Laser Physics. 11. 188-197 (2001)
I.Kawata 等:“强激光场中两个电子分子 H_2 的增强电离”激光物理学。
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    0
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N. Suzuki, N. Shimakura, and H. Kono: "Dynamical study on resonance by using a wave packet propagation method : Electron capture in collision of N^<5+> ions with H atoms"Physica Scripta. T92. 435-437 (2001)
N. Suzuki、N. Shimakura 和 H. Kono:“使用波包传播方法进行共振的动力学研究:N^<5> 离子与 H 原子碰撞中的电子捕获”Physica Scripta。
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    0
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KONO Hirohiko其他文献

KONO Hirohiko的其他文献

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{{ truncateString('KONO Hirohiko', 18)}}的其他基金

Functional characterization and design of molecular gyroscopes by first-principles molecular dynamics simulations
通过第一原理分子动力学模拟进行分子陀螺仪的功能表征和设计
  • 批准号:
    22655003
  • 财政年份:
    2010
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Challenging Exploratory Research
Development of electronic dynamics methods and their application to time-resolved molecular imaging
电子动力学方法的发展及其在时间分辨分子成像中的应用
  • 批准号:
    21350005
  • 财政年份:
    2009
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
Light-Induced Electron Dynamics of Molecules : Development of Electron Dynamics Methods and Calculation of Photoelectron Spectra
分子的光诱导电子动力学:电子动力学方法的发展和光电子能谱的计算
  • 批准号:
    19350001
  • 财政年份:
    2007
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
Dynamics of molecules of multiple electronic properties in laser fields and their control
激光场中多电子特性分子的动力学及其控制
  • 批准号:
    18066002
  • 财政年份:
    2006
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Scientific Research on Priority Areas
Development of a program for the calculation of attosecond time-resolved photoelectron spectra and its application to photo-induced electron transfer reactions
阿秒时间分辨光电子能谱计算程序的开发及其在光诱导电子转移反应中的应用
  • 批准号:
    16350001
  • 财政年份:
    2004
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
Development of time-dependent density functional theory for electronic and nuclear degrees of freedom : Investigation of structural deformation of molecules in intense laser fields
电子和核自由度的时间相关密度泛函理论的发展:强激光场中分子结构变形的研究
  • 批准号:
    14540463
  • 财政年份:
    2002
  • 资助金额:
    $ 2.18万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)

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强激光场下电子动力学的第一性原理计算
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