双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应．由于这种效应不能用传统的量子微扰论来处理。“缀饰态”模型方法提供了物理图象清晰的处理光与物质相互作用的方案．本文基于含时波包动力学的基本理论，将激光场看作经典场，利用“缀饰态”模型研究了强场下双原子分子（NO、RbI等）的多光子电离过程．研究表明，激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响。而这种影响是由光诱导势引起的．另外，在研究具有两个连续态的Rbl体系时，自电离现象的发生也与势能面的交叉密切相关，并受外场强度的影响．本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光搛控具有重要的意义．     

双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应.由于这种效应不能用传统的量子微扰论来处理,"缀饰态"模型方法提供了物理图象清晰的处理光与物质相互作用的方案.本文基于含时波包动力学的基本理论,将激光场看作经典场,利用"缀饰态"模型研究了强场下双原子分子(NO、RbI等)的多光子电离过程.研究表明,激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响,而这种影响是由光诱导势引起的.另外,在研究具有两个连续态的RbI体系时,自电离现象的发生也与势能面的交叉密切相关,并受外场强度的影响.本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光操控具有重要的意义.     

双原子分子多光子电离强场效应的含时波包动力学研究

强激光非线性条件下分子的多光子电离过程呈现出较为明显的强场效应.由于这种效应不能用传统的量子微扰论来处理,“缀饰态”模型方法提供了物理图象清晰的处理光与物质相互作用的方案.本文基于含时波包动力学的基本理论,将激光场看作经典场,利用“缀饰态”模型研究了强场下双原子分子(NO、RbI等)的多光子电离过程.研究表明,激光场的强度、泵浦-探测脉冲延迟时间等对多光子电离光电子能谱的形状有着重要的影响,而这种影响是由光诱导势引起的.另外,在研究具有两个连续态的RbI体系时,自电离现象的发生也与势能面的交叉密切相关,并受外场强度的影响.本文计算模拟外场中分子的光电子能谱时所得到的强场效应对理解和实现原子分子过程的激光操控具有重要的意义.     

分子对飞秒激光场响应的含时密度泛函理论研究

采用含时密度泛函理论方法研究线性分子碳化锂(Li2C2)对飞秒激光场响应的电子-离子动力学行为.在典型的近共振和非共振的激光频率作用下,分别对比分析了分子的共振和非共振电离过程.研究发现:分子在共振频率激光场的作用下发生更强的电离过程,并倾向于发生库伦爆炸,键长的振荡断裂与电离相互促进影响,而分子在较弱的激光场作用下发生单光子电离过程;随着双脉冲时间间隔的增加,离化电子数在一定范围内呈振荡上升趋势,随后趋于常数.     

分子对飞秒激光场响应的含时密度泛函理论研究

采用含时密度泛函理论方法研究线性分子碳化锂（Li2C2）对飞秒激光场响应的电子-离子动力学行为。在典型的近共振和非共振的激光频率作用下,分别对比分析了分子的共振和非共振电离过程。研究发现：分子在共振频率激光场的作用下发生更强的电离过程,并倾向于发生库伦爆炸,键长的振荡断裂与电离相互促进影响,而分子在较弱的激光场作用下发生单光子电离过程;随着双脉冲时间间隔的增加,离化电子数在一定范围内呈振荡上升趋势,随后趋于常数。     

用Coulomb-Volkov方法研究强激光场中H原子的电离

利用Coulomb-Volkov方法研究了H原子在不同波长的线性极化强激光场中电离的能量谱和动量谱,并与强场近似和直接数值求解含时Schr(o|¨)dinger方程的结果进行比较,结果发现:随着激光频率的增加,由Coulomb-Volkov方法得到的结果与数值求解含时Schr(o|¨)dinger方程的结果符合得很好.     

双波长圆偏振光场中分子电离动力学的研究新进展

超短激光脉冲的出现为人们研究原子分子内电子的超快动力学过程提供了重要的技术手段。强激光诱导原子分子的光电离过程是光诱导物理过程的基石,也是目前强场物理领域的前沿热点之一。本文重点综述了双波长圆偏振光场中分子电离动力学的研究进展。首先,介绍了研究强场分子电离动力学的半经典模型,给出了电离电子波包的相位和振幅分布。然后,介绍了利用双波长圆偏振光场测量H2分子和CO分子的电离动力学的研究,发现电离电子的振幅结构以及隧穿后电子受到的长程库仑势都会影响电子的动力学过程。此外,电子波包的相位结构也会包含在光电子的发射角中,这个初始相位编码了电子吸收光子而电离过程中的时域信息。最后,对新型阿秒钟在分子光电离过程中的应用进行了总结,并展望了未来复杂分子体系的应用前景。     

飞秒强激光场中分子双电离的半经典动力学模拟

文章介绍了超短强激光场中原子、分子双电离的研究现状,提出了能够有效处理双电离过程的半经典模型,成功地重现了双电离率随激光强度变化的实验数据,同时预言了分子取向对双电离率的重要影响.文章还通过分析典型的双电离轨道的演化,给出了理解双电离复杂动力学过程的直观物理图像.     

基于图形处理器加速数值求解三维含时薛定谔方程

量子力学领域中对强激光场与原子分子相互作用的理论研究非常依赖于数值求解含时薛定谔方程.本文在强场电离的背景下并行求解氢原子的三维含时薛定谔方程.基于球极坐标系,采用分裂算符-傅里叶变换方法将含时薛定谔方程进行了离散化.由此可得到长度规范下的光电子连续态波函数.图形处理器(GPU)可以依托多线程结构充分发挥细粒度并行的优势,实现整体算法的并行加速.计算表明,相对于中央处理器(CPU), GPU并行计算有着最高约60倍的加速比.由此可见,基于GPU加速数值求解三维含时薛定谔方程能够显著缩短计算耗费的时间.这一工作对利用GPU快速求解三维含时薛定谔方程有着重要的指导意义.     

理论研究强激光场中2pz态氢原子的电离

运用强场近似速度规范理论研究了激发态氢原子的电离情况,当 a.u. 时（ω是激光场的频率,γ是Keldysh绝热参数）,在线性极化激光场中推导了2pz态氢原子电离率的简单表达式,从公式中可以看出在低频极限的情况下,电离率和激光场频率ω成正比,这一公式对激发态氢原子电离机制的研究提供了重要的理论参考。     

Taking snapshots of a moving electron wave packet in molecules using photoelectron holography in strong-field tunneling ionization

Coherent superposition of electronic states induces attosecond electron motion in molecules. We theoretically investigate the strong-field ionization of this superposition state by numerically solving the time-dependent Schrödinger equation. In the obtained photoelectron momentum distribution, an intriguing bifurcation structure appears in the strong-field holographic interference pattern. We demonstrate that this bifurcation structure directly provides complete information about the status of the transient wave function of the superposition state:the horizontal location of the bifurcation in the momentum distribution reveals the relative phase of the involved components of the superposition state and the vertical position indicates the relative coefficient. Thus, this bifurcation structure takes a snapshot of the transient electron wave packet of the superposition state and provides an intuitive way to monitor electron motion in molecules.     

D_2~+强场解离的电子局域化随激光波长的非线性变化

研究了周期量级激光脉冲的波长变化对氘分子离子D_2~+强场解离过程中电子局域化的影响.通过求解波恩,奥本海默近似下关于核波包演化的双能级含时薛定谔方程,发现电子局域化的不对称性对激光波长有反常的依赖关系.电子局域程度随着波长的增加呈现增强的趋势,但在某些波长范围内电子局域化出现了显著的衰减.导致电子局域化程度被削弱的直接原因是在某些波长下不同振动态的电子局域化对脉冲载波包络相位的响应出现了反相抵消.分析表明,当波长发生变化时,决定电子局域化的核运动和电子运动在外场作用下出现不一致的运动响应,最终导致了电子局域化的非线性变化.     

Nonsequential double ionization of nonaligned diatomic molecules N2 and O2

Nonsequential double ionization (NSDI) processes of nonaligned diatomic molecules N2 and O2 are studied using the S-matrix theory. Our results show that the NSDI process significantly depends on the molecular symmetry and structure. The ratio of NSDI rate to single ionization rate as a function of the field intensity is obtained. It is found that N2 behaves closely with its companion atom Ar in the ratios over the entire intensity range, while O2 exhibits an obvious suppression effect, which is qualitatively consistent with the experiment.     

Determination of structure parameters in strong-field ionization models of atoms

The Ammosov–Delone–Krainov (ADK) and Perelomov–Popov–Terent’ev (PPT) ionization models were widely used in strong-field physics and attosecond science due to their many attractive advantages such as simpler analytical formula, less computational demands, and satisfied accuracy of ionization rate. Based on the density-functional theory, we systematically determine accurate structure parameters of 25 atoms, 24 positive ions and 13 negative ions and tabulate for future applications. The wave function with correct asymptotic behavior is obtained by solving the time-independent Schrödinger equation with B-spline basis sets and the accurate structure parameters are extracted from this wave function in the asymptotic region. The accuracies of structure parameters are carefully examined by comparing the ionization probabilities (or yields) calculated by PPT and ADK models with those of solving the three-dimensional time-dependent Schrödinger equation and the experimental data.     

Effect of tensor force on dissipation dynamics in time-dependent Hartree-Fock theory

The role of tensor force on the collision dynamics of ¹⁶O+¹⁶O is investigated in the framework of a fully three-dimensional time-dependent Hartree-Fock theory. The calculations are performed with modern Skyrme energy functional plus tensor terms. Particular attention is given on the analysis of dissipation dynamics in heavy-ion collisions. The energy dissipation is found to decrease as an initial bombarding energy increases in deep-inelastic collisions for all the Skyrme parameter sets studied here because of the competition between the collective motion and the single-particle degrees of freedom. We reveal that the tensor forces may either enhance or reduce the energy dissipation depending on the different parameter sets. The fusion cross section without tensor force overestimates the experimental value by about 25%, while the calculation with tensor force T11 has good agreement with experimental cross section.     

强场非次序双电离中再碰撞动力学的强度依赖

利用三维经典系综模型系统地研究了不同强度线偏振激光脉冲驱动下He原子的非次序双电离.结果表明在非次序双电离中回碰电子的返回次数、两电子的碰撞距离和电子对的关联特性都强烈地依赖于激光强度.对于750 nm,随着激光强度的增加,单次返回诱导的非次序双电离事件逐渐减少,而多次返回事件的比例显著增加.对于1500 nm,随着激光强度的增加,前三次返回诱导的非次序双电离事件都会减少,返回次数大于3的轨道对非次序双电离的贡献逐渐增加.这是因为在高强度下每次返回过程中母核的库仑吸引对返回电子横向偏离的补偿较弱,所以需要更多次的返回来补偿电子的横向偏离以实现再碰撞.轨道分析表明非次序双电离中两电子的碰撞距离随激光波长和强度的增加而逐渐减小.最后讨论了非次序双电离中电子对的关联特性对返回次数的依赖.     

碳分子线C5在激光场中的含时密度泛函理论研究

运用含时密度泛函理论和分子动力学相结合的方法, 研究了C₅分子线在强激光场中的电离激发.研究发现, 当考虑激光强度对C₅分子线激发的影响时, 激光强度越强, 分子吸收的能量越多, 电离也越早, 最终电离的电子也越多, 而且沿激光极化方向的偶极矩的变化及峰值也越大. 关于激光极化方向对C₅分子线激发的影响的研究表明, 当激光极化方向沿着C₅分子线轴向时, 分子的电离大大增强, x方向的激光脉冲仅能激发起x方向的偶极振荡, 而y方向的激光脉冲仅能激发起y方向的偶极振荡, 而且x方向的激光脉冲激发的偶极振荡强. 研究还表明, 当激光极化方向沿着C₅分子线轴向时, 尽管由于电离增强而导致C₅分子线C–C键振动的同步性变差, 但在两种激光极化方向情况下, C₅分子线的振动模式与中性C₅分子线的振动模式相同. 关键词： 含时密度泛函理论 分子动力学 分子电离 碳分子线     

Lyman transitions of high rovibrationally excited H2, HD and D2 molecules

Energies and probabilities of Lyman transitions of high rovibrationally excited H₂, HD and D₂ molecules have been measured and compared with calculations. The experimental results are obtained from laser-induced fluorescence spectra that have been recorded in the spectral range from 60 500 to 83 500 cm⁻¹, covering 2/3 of the hydrogen Lyman band system. The necessary vacuum-UV radiation is produced by stimulated anti-Stokes Raman scattering, providing a widely tunable radiation source with narrow spectral bandwidth to resolve single Lyman transitions. The highest internal energies of detected hydrogen isotopologues are close to the dissociation limit. This extends the available data base of Lyman transitions from and to higher rotational states (J > 10) of HD and D₂.     

Weak correlation theory of electron hydrogen atom ionization collisions

A hyperspherical partial wave method of Das to calculate cross sections for ionization of hydrogen atoms by electrons has been applied for low energies. Here effect of coupling among different partial waves is neglected.     

The effective ionization coefficients and electron drift velocities in gas mixtures of CF3I with N2 and CO2 obtained from Boltzmann equation analysis

The electron swarm parameters including the density-normalized effective ionization coefficients(α-η)/N and the electron drift velocities V e are calculated for a gas mixture of CF3I with N2 and CO2 by solving the Boltzmann equation in the condition of a steady-state Townsend(SST) experiment.The overall density-reduced electric field strength is from 100 Td to 1000 Td(1 Td = 10-17V·cm2),while the CF3I content k in the gas mixture can be varied over the range from 0% to 100%.From the variation of(αη)/N with the CF3I mixture ratio k,the limiting field strength(E/N) lim for each CF3I concentration is derived.It is found that for the mixtures with 70% CF3I,the values of(E/N) lim are essentially the same as that for pure SF 6.Additionally,the global warming potential(GWP) and the liquefaction temperature of the gas mixtures are also taken into account to evaluate the possibility of application in the gas insulation of power equipment.