低能氢原子(e, 2e)反应中的电子关联

利用能壳上跃迁矩阵元的后滞形式和双势公式,计算了入射能为54.4 eV时,电子入射单离化氢原子的三重微分截面(TDCS),并与实验数据、BBK理论和DS3C理论结果进行了比较.通过分解动能算符,对快电子采用平面波的近似,散射振幅可以表示成结构因子(T2)和关联因子(T12)乘积的形式,在略去前者中电子质心运动的基础上,通过对后者中求和级数的讨论,指出了T12中电子的质心运动和相对运动对TDCS的影响,从而分析了T12的收敛问题.     

Relativistic current densities for bound spin-orbit partners and the longitudinal-transverse response in (e,e'p) processes

Scalar, baryon and vector-current densities in coordinate and momentum space are calculated within a relativistic mean-field model. The role of the low components of the bound nucleon wave function is investigated in detail for different spin-orbit partner shells. We show that the relative importance of the negative-energy projection components can be explained from the different quantum numbers involved in the relativistic wave function. This fact has proved to be important in the analysis of various electron scattering observables even for low-medium values of the bound nucleon momentum.     

利用正交投影解析求解氢原子的(e,2e)反应

利用能壳上跃迁矩阵元的后滞形式和双势公式,对快电子碰撞氢原子的单离化反应,提出了一个新的计算方法.跃迁矩阵元被表示为两项,当入射电子和散射电子近似为平面波时,跃迁矩阵元的第一项是一个发散的复数;而第二项计算的角分布就已有双峰结构了.那么通过碰出电子的库仑波函数在氢原子束缚态上的正交投影,使得前者对三重微分截面的贡献为零.计算发现正交投影过程增大了binary峰,降低了recoil峰.另外,当量子数n增大时,正交投影过程对三重微分截面的影响是减弱的.理论曲线与实验数据进行了比较.     

(e, 2e) spectroscopy

We present a detailed treatment of the theoretical and experimental aspects of the symmetric (e, 2e) reaction in atoms, molecules and solids. Two experimental arrangements are described for measuring angular correlations and separation energy spectra. the one arrangement employing coplanar and the other noncoplanar symmetric kinematics. The latter arrangement is shown to be particularly suitable for extracting structure information. The basic approximation, the factorized distorted-wave off-shell impulse approximation with fully distorted waves, is shown to correctly describe the reaction in some test cases, as does the phase distortion approximation. At energies of the order of 1200 eV the simple eikonal and plane wave approximations adequately describe the valence shell cross sections for light atoms and molecules containing first row elements. Energy independent structure information is obtained on: (a) shapes and magnitudes of the square of the momentum space wave functions for individual electron orbitals; (b) separation energies for individual ion eigenstates; (c) the characteristic orbital of each state; and (d) spectroscopic factors describing the probability that an eigenstate contains the principal configuration of a hole in the characteristic orbital for each eigenstate. Comparison is made with photoelectron spectroscopy and Compton scattering, since they separately yield some of the information obtained by the (e, 2e) method. A brief summary is given of other electron-electron coincidence experiments.     

（e,2e）反应中末态波函数的动量相关

在Ｂｅｒａｋｄａｒ工作的基础上,从动量相关的角度入手,导出了在任意几何条件下的索末菲参量。并由此计算了入射能为５０ｅＶ和１５０ｅＶ时,电子入射离化Ｈｅ原子的三重微分截面（ＴＤＣＳ）。将计算结果与相应的实验和ＣＣＣ理论结果进行 现：尽管计算与实验略有偏差,但总体上符合得较好。     

Higher-order effects in large-angle coplanar symmetric (e, 2e) processes at high energies

The triple differential cross-sections for the ionization of atomic hydrogen by fast electrons are considered in the case of a coplanar symmetric energy-sharing geometry. They are estimated in the modified Glauber (MG) approximation. It is found that MG results are significantly different from those in the second Born approximation only for 90°⩽ϑ⩽110°. Outside this range they are almost identical.     

末态电子的关联在氢原子(e,2e)反应中的影响(英文)

在共面非对称几何条件下,利用双势公式解析计算了电子碰撞电离氢原子的三重微分截面.对快电子采用平面波近似,跃迁矩阵元可以表示成两个因子乘积的形式,即结构散射因子和出射道两电子的关联因子.在计算过程中对关联因子采取了最简单的近似,当入射能量为150 eV和54.4 eV时,计算结果与实验结果的符合说明对于这些入射能量该关联近似是有效的;而对于入射能量为27.2 eV时,计算结果与实验结果的较大差异说明这种关联近似是无效的.     

On the observation of the fine structure effect in non-relativistic (e, 2e) processes

The spin asymmetry arising in an (e,2e) process using spin-polarized incoming electrons with non-relativistic energies is shown to be dominated by the fine structure effect if a suitable kinematical regime is chosen. Calculations in the distorted wave Born approximation (DWBA) for both the triple differential cross-section and the spin asymmetry are presented for the inner shell ionization of argon. This process would provide an accessible target for existing experimental set-ups.     

H原子(e,2e)反应中的初态扭曲效应与末态电子关联效应

本文利用BBK模型和DWBA模型计算共面非对称几何条件下中、低能电子碰撞电离H原子的三重微分截面,所得结果与实验测量进行比较,进而研究初态入射电子的扭曲效应和末态出射电子之间的关联效应对三重微分截面的影响,并对这些影响给出定性的物理解释。我们发现,初态扭曲效应比较微弱,在150 eV以上入射能量时可以忽略;而末态关联效应则十分重要,它会抑制Binary峰的高度,改善Recoil峰的形状,并且使Binary峰和Recoil峰都向大角度偏移,从而使理论结果更接近实验测量。     

H原子(e,2e)反应中的初态扭曲效应与末态电子关联效应

本文利用BBK模型和DWBA模型计算共面非对称几何条件下中、低能电子碰撞电离H原子的三重微分截面,所得结果与实验测量进行比较,进而研究初态入射电子的扭曲效应和末态出射电子之间的关联效应对三重微分截面的影响,并对这些影响给出定性的物理解释。我们发现,初态扭曲效应比较微弱,在150 eV以上入射能量时可以忽略;而末态关联效应则十分重要,它会抑制Binary峰的高度,改善Recoil峰的形状,并且使Binary峰和Recoil峰都向大角度偏移,从而使理论结果更接近实验测量。     

氦原子(e,2e)反应中末通道屏蔽效应的理论研究

在Chen等人工作(2001,Chin. Phys. 10 290)的基础上,进一步对(e,2e)反应的末态He+中核外电子的有效屏蔽给出修正.并用修正后的索末菲参量计算了入射能为40 eV时,共面不对称几何条件下电子离化He原子的三重微分截面.所得结果与其它理论结果及最新绝对测量的实验数据进行比较发现:所得到的理论曲线更接近实验数据.     

(e,2e) Spectroscopy of ethane

The 400-eV and 1200-eV non-coplanar symmetric (e, 2e) reaction has been used to measure the momentum distributions of electrons in the individual valence orbitals of ethane as well as to measure the complete separation energy spectra in the valence region. The shapes and relative magnitudes of the momentum distributions agree well with those calculated using the plane wave off-shell impulse approximation and double zeta basis molecular orbital wave functions. The ground state of C₂H₆⁺ is shown to be 1e_g^?1, with the vertical ionization potential being 12.25 ± 0.1 eV. Considerable structure due to configuration interaction is observed in the separation energy region 29–55 eV. Much of this structure can be assigned to the 2a_1g orbital.     

Intermediate energy (e, 2e) processes on C60: A distorted wave Born approximation study

Triple differential cross-sections (TDCS) for ( e ,2 e ) processes on C₆₀ have been calculated in the plane wave Born and distorted wave Born approximations using a jellium shell model to describe the target valence states. The peculiarities of these TDCS are demonstrated by comparison with results for atomic hydrogen. Ionisation into a resonant state leads to dramatic modifications of the TDCS. This effect could also be observed in a surface ( e ,2 e ) experiment in specular geometry using a thin film of physisorbed C₆₀. Received 14 April 2000 and Received in final form 27 July 2000     

Young-type interference in (e, 2e) ionization of H(2)

We have investigated the electron impact single ionization of the hydrogen molecule, with fully determined kinematics. The experimental and theoretical results are compared with He ionization under the same conditions. The results indicate that the ejected electron angular distribution for H(2) is modified due to Young-type interference between ionization amplitudes for scattering from the two centers in the hydrogen molecule. The observable result is a suppression of the backward scattering (recoil) peak compared with the binary peak.     

Adsorption of ZnO, (ZnO)2 and (ZnO)3 on MgO(0 0 1)

We have investigated the adsorption of ZnO, atomic Zn, atomic O and (ZnO)_n on the flat MgO(0 0 1) surface by means of density functional calculations. A single ZnO molecule prefers to bind in a position parallel to the surface with the zinc atom above a surface oxygen atom and the oxygen above a magnesium atom. Adsorption of a pair of ZnO molecules leads to the formation of (ZnO)₂ on the surface with geometric parameters slightly distorted from those of the free molecule, providing an indication of surface interaction with the adsorbate. Finally, the trimer forms on the surface with the same general shape as the gas phase trimer, but with angular distortions influenced by surface-molecule interactions. The effects of increasing surface coverage are also explored.     

Atomic and electronic properties of furan on the Si(0 0 1)-(2 × 2) surface

The atomic and electronic properties of the adsorption of furan (C₄H₄O) molecule on the Si(1 0 0)-(2 × 2) surface have been studied using ab initio calculations based on pseudopotential and density functional theory. We have considered two possible chemisorption mechanisms: (i) [4 + 2] and (ii) [2 + 2] cycloaddition reactions. We have found that the [4 + 2] interaction mechanism was energetically more favorable than the [2 + 2] mechanism, by about 0.2 eV/molecule. The average angle between the CC double bond and Si(1 0 0) surface normal was found to be 22°, which is somewhat smaller than the experimental value of 28°, but somewhat bigger than other theoretical value of 19°. The electronic band structure, chemical bonds, and theoretical scanning tunneling microscopy images have also been calculated. We have determined a total of six surface states (one unoccupied and five occupied) in the fundamental band gap. Our results are seen to be in good agreement with the recent near edge X-ray absorption fine structure and high resolution photoemission spectroscopy data.     

(e,2e) electron spectroscopy of surfaces

Received: 21 March 1997/Accepted 12 August 1997     

Observation of a molecular frame (e, 2e) cross section: an (e, 2e + M) triple coincidence study on H(2)

We report the first experimental results showing transition-specific anisotropy of molecular frame (e, 2e) cross sections. Vector correlations between the two outgoing electrons and the fragment ion have been measured for specific ionization-excitation processes of H2. The results enable us to obtain molecular frame (e, 2e) cross sections for transitions to the 2ssigma(g) and 2psigma(u) excited states of H(2)(+), thereby making stereodynamics of the electron-molecule collisions directly visible.     

Metallization of Ge(0 0 1)-p(2 × 1) surface as result of thermal fluctuations

We present a theoretical study of the metallization of Ge(0 0 1)-p(2 × 1) surface which is observed in experimental data. We have considered the connection between thermal fluctuation of this surface structure and its metallic properties. To this end we have performed long-time MD-DFT simulations. The obtained results show that thermal fluctuation of the Ge(0 0 1)-p(2 × 1) structure may cause its metallization which in not necessary connected with a flip-flop motion of dimer atoms. It was shown that the metallization of the Ge(0 0 1)-p(2 × 1) surface takes place when the dimer buckling angle is reduced to around 11°. In the case of our simulations the considered surface system remained in the metallic state for 25% of the simulation time. We have also found that the metallic state of the fluctuating Ge(0 0 1)-p(2 × 1) surface is built up by dangling bonds of the dimer atoms shifted up (D_up) and down (D_down).