Calculation of the photoelectron spectra under the scaling transform

By solving time-dependent Schrödinger equation, the dependence of photoelectron energy spectra on the binding energy of targets, wavelength and intensity of laser pulse is exhibited and a scaling law of kinetic energy spectra of both the direct and the rescattered photoelectrons is concluded. The scaling law provides a convenient tool to determine the equivalent photoionization process of various atoms or molecules in various laser fields. The verification of the scaling law by independent methods provides an incontestable support to the validity of the scaling law.     

Multiple-plateau structure and scaling relation in photoelectron spectra of high-order above-threshold ionization

By developing a full quantum scattering theory of high-order above-threshold ionization,we study the energy spectra and the angular distributions of photoelectrons from atoms with intense laser fields shining on them.We find that real rescattering can occur many times,and even infinite times.The photoelectrons from the rescattering process form a broad plateau in the kinetic-energy spectrum.We further disclose a multiple-plateau structure formed by the high-energy photoelectrons,which absorb many photons during the rescattering process.Moreover,we find that both the angular distributions and the kinetic-energy spectra of photoelectrons obey the same scaling law as that for directly emitted photoelectrons.     

Franck-Condon因子计算及甲醛光电子能谱的理论研究

本文凭借多振动模混合下任意维Franck-Condon重叠积分封闭表示,推导出三维三振动模FranckCondon重叠积分的解析表示式;基于厄米多项式的级数形式,得到计算三维三振动模Franck-Condon因子的一般代数表示式.另外,应用Franck-Condon因子的代数表示,研究甲醛光电子能谱的强度分布及振动结构.对于H2CO+(珟Β2A1)←H2CO(珘X1A1)离子化过程,基于ab initio力常数及几何参数,计算FranckCondon因子,得到光电子能谱的谱线相对强度.结果表明理论模拟得到的光电子能谱与实验上观测到的能谱达到较好的一致;基于光谱模拟使人们能够对实验谱给予合理解释以及对谱峰进行正确归属.     

Franck-Condon 因子计算及甲醛光电子能谱的理论研究

本文凭借多振动模混合下任意维Franck-Condon 重叠积分封闭表示,推导出三维三振动模Franck-Condon重叠积分的解析表示式;基于厄米多项式的级数形式,得到计算三维三振动模Franck-Condon 因子的一般代数表示式。 另外,应用Franck-Condon 因子的代数表示,研究甲醛光电子能谱的强度分布及振动结构。 对于H2CO+( 2A1)← H2CO( 1A1)离子化过程, 基于ab initio力常数及几何参数,计算Franck-Condon 因子,得到光电子能谱的谱线相对强度。 结果表明理论模拟得到的光电子能谱与实验上观测到的能谱达到较好的一致;基于光谱模拟使人们能够对实验谱给予合理解释以及对谱峰进行正确归属。     

高频激光脉冲作用下原子的光子和光电子发射

通过数值求解含时薛定谔方程, 研究了原子在高频激光作用下的电离概率、光电子谱和谐波发射谱. 研究发现, 随着入射激光强度的增加, 原子的电离概率逐渐增加, 达到最大后下降, 其光电子发射谱和高次谐波发射谱均由单峰结构变成多峰. 而通过对谐波发射谱的时间-频率分析发现, 在电离抑制区域, 脉冲的峰值附近谐波受到抑制, 谐波发射主要发生在上升沿和下降沿, 二者的干涉效应产生了谐波的多峰值结构. 利用光电子发射谱和谐波发射谱随入射激光强度的改变规律, 可以实现对引起原子电离抑制的激光强度进行诊断.     

The effects of the lithium intercalation on the X-ray photoelectron spectra of NiPS3

Summary A detailed XPS study of the lithium-intercalated NiPS₃ specimens was performed at the 2p, 3p, 3s core levels of the nickel atoms and at the 2p core levels of the sulphur and phosphorous atoms for various lithium contents. Comparison of the Ni 2p, 3p and 3s XPS spectra corresponding to NiPS₃ and Li _x NiPS₃ systems shows some evident trends. In particular, a shift of the Ni main line towards lower binding energies, a decrease in the intensity of the Ni 3p, 2p satellite structures and a change in the full width at half maximum of the Ni 3s band with lithium content are observed. All these findings suggest a change in the 3d electron configuration for high lithium concentrations. As regards the cluster (P₂S₆)⁴⁻, with the addition of lithium, a P 2p main line shift towards higher binding energies is noted, while the S 2p peak shifts towards lower binding energies. These results are discussed in comparison with previous physical measurements concerning the nickel reduction process and the related electronic modifications. The authors of this paper have agreed to not receive the proofs for correction.     

SiN团簇光电子能谱的指认

应用含时密度泛函理论研究了SiN团簇低能激发态的性质.将计算结果与前人已有的计算结果进行了比较，此外还根据计算得到的低能激发能对SiN^-阴离子的光电子能谱进行了理论指认.研究表明，SiN^-阴离子的基态为¹Σ态，而光电子能谱上的X峰和A峰分别对应于¹Σ→²Σ和¹Σ→²Π的跃迁.研究结果还表明，用含时密度泛函的方法来处理激发态的问题是成功的. 关键词： 团簇 光电子能谱 基态 激发态     

Investigation of the photoelectron decay of silver halide microcrystal

The microwave absorption dielectric spectrum can be used to study the decay process of free photoelectrons and shallow-trapped electrons in semiconductor crystals. The decay curve of free photoelectrons and shallow-trapped electrons of silver halide grains is measured using this technique. The influence of iodide and K_4Fe(CN)_6 shallow electron trap dopants on the photoelectron lifetime of silver halide grains is studied. For the unsensitized cubic AgCl crystals, when the free photoelectron lifetime (FLT) reaches a maximum, the photographic efficiency is optimal. From our analysis, we conclude that FLT is the longest for the cubic AgCl crystals doped with 0.5% iodide at 80% doping position and 1×10^{-6} mol K_4Fe(CN)_6/molAg, whereas, for the highly photosensitized cubic AgBrCl crystals doped with K_4Fe(CN)_6, the photographic efficiency is optimal when the FLT reaches its minimum. The free photoelectron lifetime reaches minimum and the sensitivity of AgBrCl emulsion reaches maximum when the doping position is 30%Ag at K_4Fe(CN)_6 content of 10^{-6}mol/molAg.     

单色仪的定标实验中汞光谱两条谱线的补充标定

讨论了普通物理光学实验有关教材中单色仪定标实验中定标所依据的汞光谱谱线标定问题，通过实验确定了实验可以明显观察到而未能标定的谱线，对原有教材有关内容给出了必要的补充。     

Autler-Townes splitting in photoelectron spectra of K2 molecule

We investigate Autler-Townes splitting in the photoelectron spectra of K₂ molecule driven by pump-probe pulses via employing the time-dependent wave packet approach.It is found that the magnitude of Aulter-Townes splitting varies with the wavelength of the intense laser pulse.In particular,the phenomenon of Aulter-Townes splitting vanishes for the far-off resonance of the pump pulse.Also,the split peaks of Autler-Townes in the case of resonant pump pulse give us an approach to directly obtaining the transition dipole moment of a molecule.     

Studies on convergence and scaling law of Thomson backscattering spectra in strong fields

With the saddle point analysis method for the Bessel function structure and property, the convergence problem and the scaling laws of Thomson backscattering spectra are solved and studied in both cases that are for the plane wave laser field without and with applied external constant magnetic field. Some unclear points appeared in previous work are clarified. The extension of the method to a general situation for the laser field with an arbitrary polarization is discussed. We also make a simple analysis and discussion about the optimal spectra dependence of field parameters and its implication to practical applications.     

强激光场下的双光子自电离理论

本文研究了包括二阶离化过程的强激光场下的双光子自电离。导出了光电子谱的解析表达式,并对一些特殊情况下的光电子谱进行了分析。     

二氧化铬阴离子光电子能谱的理论研究

凭借密度泛函理论,采用不同基组对中性分子CrO2的基态((X)3B1)以及阴离子CrO1-的基态((X)4B1)进行几何优化和振动频率分析;应用量化计算得到的力常数及结构和光谱参数,基于推得的两维四模Franck-Condon重叠积分的代数表示,对CrO2((X)3B1)-CrO2-((X)4B1)的光脱附过程进行Franck-Condon分析和光谱模拟,理论上得到光电子能谱的谱线相对强度及振动结构分布,理论谱与实验测得的二氧化铬阴离子光电子能谱达到一致,并对光电子能谱的振动结构进行归属及热带分析;另外,在光谱模拟过程中通过迭代Franck-Condon分析过程,推得CrO2-((X)4B1)与CrO2((X)3B1)平衡几何结构之差:△R(Cr-O)=0.05A,△∠(O-Cr-O)=12°.     

利用超短脉冲激光和光电子能量微分谱直接测量窄带飞秒超紫外线XUV脉冲的时间结构

介绍用亚皮秒超短激光脉冲直接测量窄带飞秒真空超紫外线(XUV)脉冲时间结构的方法. 可以由XUV激发惰性气体产生、并在与超短脉冲激光的线性极化方向成0°或90°的方向上测量 得到的光电子能量微分谱重建这种时间结构. 谱仪的能量分辨率和所选取的能量间隔大小是 测量及计算的两个重要参数. 上述方法有很宽的时间测量范围和很高的分辨率，可以用于飞 秒计量学和与原子运动有关的超快速动力学过程的研究. 关键词： 超快速测量 超短脉冲激光 超紫外线(XUV)时间结构 光电子能量微分谱     

Dynamic scaling of migration-driven aggregate growth

We study the kinetic behaviour of the growth of aggregates driven by reversible migration between any two aggregates. For a simple model with the migration rate K(i;j)=K′(i;j)∝i^uj^v at which the monomers migrate from the aggregates of size i to those of size j, we find that the aggregate size distribution in the system with u+v≤3 and u<2 approaches a conventional scaling form, which reduces to the Smoluchovski form in the u=1 case. On the other hand, for the system with u<2, the average aggregate size S(t) grows exponentially in the u+v=3 case and as (tlnt)^{1/(5-2u)} in another special case of v=u-2. Moreover, this typical size S(t) grows as t^{1/(3-u-v)} in the general u-2相似文献   

Calculation of photoelectron spectra of the trihalides of group v elements

The SCF-Xα-SW method is applied to calculate the ionization energies of the trihalides of all of the Group V elements. The calculated orbital energies agree very well with reported experimental ionization energies. The molecular-orbital orderings obtained coincide with recent experimental orbital assignments. The results are also compared with previous ab initio, semiempirical and Xα calculations for NF₃, PF₃, PCl₃ and PBr₃. The comparison indicates that the present results show improved agreement with experiment and clarify certain ambiguities in the earlier molecular-orbital assignments.     

An experimental and computational study of the valence photoelectron spectra of halogenated pyrimidines

The electronic structures of pyrimidine and a selection of its halogen-substituted derivatives have been investigated using ultraviolet photoelectron spectroscopy and ab initio quantum chemical methods. Assignments are proposed for all of the features in the PES spectra by comparison with the vertical ionization energies of the molecular orbitals calculated using the partial third-order quasiparticle approximation as applied to electron propagator theory and a corrected density functional method based on the B3LYP functional. The shifts of the outermost five molecular orbitals of the pyrimidine ring structure in the halogen-substituted derivatives with respect to the binding energies of the equivalent orbitals in the parent pyrimidine molecule are discussed as a function of the identity and ring position of the halogen atom.     

产生于双色脉冲与原子相互作用的光电子的时间相关谱

本文研究了双色激光脉冲与原子相互作用的过程.计算了光电子的时间相关谱.并对光电子的时间相关谱的特性以及脉冲强度对该谱的影响进行了讨论.     

Investigation of photoelectron action in cubic AgCl emulsion doped with formate ions

In recent years, the formate ion （HCO2^-） as a kind of hole-to-electron converter has attracted much attention of photographic researchers. The formate ions can trap photo-generated holes, eliminate or reduce the electron loss caused by electron-hole recombination in latent image formation process. Through the hole-to-electron conversion, it can also release an extra electron or electron carrier, improving photosensitivity. In this paper the microwave absorption and dielectric spectrum detection technique is used to detect the time evolution behaviour of free photoelectrons generated by 35ps laser pulses in cubic AgCl emulsions doped with formate ions. The influence of different doping conditions of formate ions on the photoelectron decay kinetics of AgC1 is analysed. It is found that when the HCO2^- content is 10^-3mol/mol Ag and the doping position is 90% the electron decay time and lifetime reach their maxima due to the efficient trap of holes by formate ions.     

Use of photoelectron laser phase determination method for attosecond measurements with quantum-mechanical calculations

This paper calculates quantum-mechanically the photoelectron energy spectra excited by attosecond x-rays in the presence of a few-cycle laser. A photoelectron laser phase determination method is used for precise measurements of the pulse natural properties of x-ray intensity and the instantaneous frequency profiles. As a direct procedure without any previous pulse profile assumptions and time-resolved measurements as well as data fitting analysis, this method can be used to improve the time resolutions of attosecond timing and measurements with metrological precision. The measurement range is half of a laser optical cycle.