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

基本信息

  • 批准号:
    16350001
  • 负责人:
  • 金额:
    $ 8.06万
  • 依托单位:
  • 依托单位国家:
    日本
  • 项目类别:
    Grant-in-Aid for Scientific Research (B)
  • 财政年份:
    2004
  • 资助国家:
    日本
  • 起止时间:
    2004 至 2006
  • 项目状态:
    已结题

项目摘要

Time-resolved photoelectron spectroscopy is useful for probing the dynamics of a molecule that undergoes chemical reactions. To calculate the probability of intense-field-induced ionization or photoelectron spectrum of a time-evolving electronic state as a function of internuclear distances R, we combined wave packet propagation methods for bound electronic state dynamics, such as the time-dependent (TD) adiabatic state approach or the multiconfigurational TD Hartree-Fock method, with the intense-field many-body S-matrix theory. Our new approach was applied to H^+_2. The calculated ionization probability as a function of R is in good agreement with the exact one obtained by an accurate grid point method. Ionization of H: is greatly enhanced at a critical internuclear distance which is much longer than the equilibrium one (known as enhanced ionization). The angular distribution of the photoelectron momentum experimentally observed is reproduced as well. The distribution of the momentum perpendicular to the laser polarization direction has a sharp peak near zero momentum. The "cusp-like" distribution is due to excited state dynamics leading to ionization. We then calculated the photoelectron angular distribution of above-threshold ionization of H_2. We have also calculated the ionization probabilities of polyatomic molecules such as ethanol and water molecule to show that intramolecular electron dynamics is the key to understand the mechanism of enhanced ionization.
时间分辨光电子能谱可用于探测经历化学反应的分子的动力学。为了计算随时间演化的电子态的强场诱导电离或光电子谱的概率作为核间距R的函数,我们结合了束缚电子态动力学的波包传播方法,如含时(TD)绝热态方法或多组态TD Hartree-Fock方法,与强场多体S矩阵理论。我们的新方法被应用于H^+_2。计算的电离几率作为R的函数与精确网格点法得到的精确电离几率符合得很好。H的电离:在一个临界核间距处大大增强,该距离远大于平衡距离(称为增强电离)。再现了实验观测到的光电子动量角分布。垂直于激光偏振方向的动量分布在零动量附近有一个尖峰。“尖状”分布是由于激发态动力学导致电离。计算了H_2阈上电离的光电子角分布。我们还计算了乙醇和水等多原子分子的电离几率,表明分子内电子动力学是理解增强电离机制的关键。

项目成果

期刊论文数量(54)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Ab initio molecular dynamics and wavepacket dynamics of highly charged fullerene cations produced with intense near-infrared laser pulses
  • DOI:
    10.1016/j.chemphys.2007.04.011
  • 发表时间:
    2007-09
  • 期刊:
  • 影响因子:
    2.3
  • 作者:
    K. Nakai;H. Kono;Y. Sato;N. Niitsu;Riadh Sahnoun;Motohiko Tanaka;Y. Fujimura
  • 通讯作者:
    K. Nakai;H. Kono;Y. Sato;N. Niitsu;Riadh Sahnoun;Motohiko Tanaka;Y. Fujimura
Control of π-electron Rotation in Chiral Aromatic Molecules by Nonhelical Laser Pulses
非螺旋激光脉冲控制手性芳香分子中的 π 电子旋转
Time-dependent density functional theory investigation of electric field effects on absorption spectra of meso-meso-linked zinc porphyrin arrays : Role of charge-transfer states
电场对介观-介观连接的锌卟啉阵列吸收光谱影响的时间相关密度泛函理论研究:电荷转移态的作用
Stability limit of highly charged C_<60> cations produced with an intense long-wavelength laser pulse : Calculation of electronic structures by DFT and wavepacket simulation
用强长波长激光脉冲产生的高电荷 C_<60> 阳离子的稳定性极限:通过 DFT 和波包模拟计算电子结构
  • DOI:
  • 发表时间:
    2006
  • 期刊:
  • 影响因子:
    0
  • 作者:
    R.Sahnoun;K.Nakai;Y.Sato;H.Kono;Y.Fujimura;M.Tanaka
  • 通讯作者:
    M.Tanaka
Incorporation of a wave packet propagation method into the S-matrix framework : Investigation of the effects of excited state dynamics on intense-field ionization.
将波包传播方法纳入 S 矩阵框架:研究激发态动力学对强场电离的影响。
  • DOI:
  • 发表时间:
    2005
  • 期刊:
  • 影响因子:
    0
  • 作者:
    T.Yoshizawa;M.Mizoguchi;T.Iimori;et al.;Manabu Kanno
  • 通讯作者:
    Manabu Kanno
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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:
    $ 8.06万
  • 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:
    $ 8.06万
  • 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:
    $ 8.06万
  • 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:
    $ 8.06万
  • 项目类别:
    Grant-in-Aid for Scientific Research on Priority Areas
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:
    $ 8.06万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
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)
  • 批准号:
    12640484
  • 财政年份:
    2000
  • 资助金额:
    $ 8.06万
  • 项目类别:
    Grant-in-Aid for Scientific Research (C)
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