氢、氮、铍、锂原子在缺陷富勒烯C_x(X=58～62)中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注.我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越.根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理.     

氢、氮、铍、锂原子在缺陷富勒烯CX（x=58-62）中的吸附与渗透

碳富勒烯包合物由于潜在的应用前景受到广泛关注。我们采用第一性原理方法计算了氢、氮、锂、铍原子在不同碳富勒烯中的吸附和穿越。根据原子在不同碳富勒烯笼中的势能曲线,我们给出了原子穿越碳富勒烯笼的势垒和势阱,归纳出原子穿越碳笼机理分为插入机理、渗透机理以及插入机理和渗透机理的混合机理。     

Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example

Interference effects on the photoionization cross sections between two neighbouring atoms are considered based on the coherent scattering of the ionized electrons by the two nuclei when their separation is less than or comparable to the de Broglie wave length of the ionized electrons. As an example, the single atomic nitrogen ionization cross section and the total cross sections of two nitrogen atoms with coherently added photoionization amplitudes are calculated from the threshold to about 60~\AA (1~\AA=0.1~nm) of the photon energy. The photoionization cross sections of atomic nitrogen are obtained by using the close-coupling R-matrix method. In the calculation 19 states are included. The ionization energy of the atomic nitrogen and the photoionization cross sections agree well with the experimental results. Based on the R-matrix results of atomic nitrogen, the interference effects between two neighbouring nitrogen atoms are obtained. It is shown that the interference effects are considerable when electrons are ionized just above the threshold, even for the separations between the two atoms are larger than two times of the bond length of N₂ molecules. Therefore, in hot and dense samples, effects caused by the coherent interference between the neighbours are expected to be observable for the total photoionization cross sections.     

Photoionization of the outer electrons in noble gas endohedral atoms

We suggest a prominent modification of the outer shell photoionization cross section in noble gas (NG) endohedral atoms NG@C _n under the action of the electron shell of fullerene C _n . This shell leads to two important effects: a strong enhancement of the cross section due to fullerene shell polarization under the action of the incoming electromagnetic wave and to prominent oscillation of this cross section due to the reflection of a photoelectron from the NG by the fullerene shell. Both factors lead to powerful maxima in the outer shell ionization cross sections of NG@C _n , which we call giant endohedral resonances. The oscillator strength reaches a very large value in the atomic scale, 25. We consider atoms of all noble gases except He. The polarization of the fullerene shell is expressed in terms of the total photoabsorption cross section of the fullerene. The photoelectron reflection is taken into account in the framework of the so-called bubble potential, which is a spherical δ-type potential. It is assumed in the derivations that the NG is centrally located in the fullerene. It is also assumed, in accordance with the existing experimental data, that the fullerene radius R _C is much larger than the atomic radius r _A and the thickness Δ_C of the fullerene shell. As was demonstrated recently, these assumptions allow us to represent the NG@C _n photoionization cross section as a product of the NG cross section and two well-defined calculated factors. The text was submitted by the authors in English.     

高密度体系光电离截面新表达式的应用

利用实验光谱学的Beer Lambert定律和介质中的麦克斯韦方程组，建立了精确的光吸收（光电离）截面表达式，并通过一个随体系粒子数密度和宏观复介电常数而变化的变换函数，将严格截面公式与Fano和Cooper 1968年建立的理想气体的光电离截面公式直接联系起来.建议：1)当知道某密度下正确的体系宏观复介电常数β,γ时，可直接由严格表达式求得高密度下非理想状态的正确光电离截面；2)或当知道该体系的粒子微观极化率η,ζ和其理想气体的精确截面时，用上述变换公式间接求得其他密度时的光电离截面.对氩原子和氙原子的应用表明：当缺乏β,γ时，可由某一合理的宏观电极化率物理（例如克劳修斯-莫索缔）模型来计算β,γ，从而获得高密度体系的截面.这样获得的结果符合被散射物质的光电离（光吸收）截面随体系粒子数密度增大而增加的客观散射现象.而且，考虑了高密度真实体系中粒子间相互作用的宏观电极化率模型越正确，如此求得的散射截面的误差就越小. 关键词： 光电离截面 光吸收截面 介电常数 极化率     

光电过程原子能级截面大量计算的实现

在ＨＦＲ方法的基础上，考虑束缚组态间的相互作用，解决了Ｃｏｗａｎ程序光电计算过程中小能量区间误差偏大及一次计算自由电子能量范围受限制的问题，确定了阈能点的计算方式，从而使大量计算成为可能．分析证明了计算结果的正确性并估计了计算精度．并对锂、钠与铯原子计算的结果与参考文献做了比较，从理论上分析了能极水平光电截面求和后的结果与轨道水平光电截面的过渡关系与差别．     

Calculation of atomic and molecular photoionization cross sections using the ground state inversion potential method

Calculations of atomic photoionization cross sections to near Hartree-Fock accuracy can be achieved very simply if the non-local Hartree-Fock potential experienced by the photoelectron is replaced by a local potential obtained by inversion of the corresponding ground state orbital. Subshell cross sections for atomic photoionizatim for representative atoms in the range 0–1500 eV calculated in this way are in good general agreement with Hartree-Fock values and with experiment. The extension to molecular systems and the use of an independent atomic centre approach to calculation of molecular photoionization cross sections at low photon energies is outlined.     

Imaging delocalized electron clouds: photoionization of C(60) in Fourier reciprocal space

The dynamics of the photoionization of the two outermost orbitals of C(60) has been studied in the oscillatory regime from threshold to the carbon K edge. We show that geometrical properties of the fullerene electronic hull, such as its diameter and thickness, are contained in the partial photoionization cross sections by examining ratios of partial cross sections as a function of the photon wave number in the Fourier conjugated space. Evaluated in this unconventional manner photoemission data reveal directly the desired spatial information.     

原子分子真空紫外光吸收和光电离绝对截面的精确测量

介绍了一种精确测量原子分子真空紫外光吸收和光电离绝对截面的实验方法。该方法的主要特点是使用圆筒形多级电极，有效地收集光电离产生的电子和离子，并利用高通量的同步辐射作光源，精确地测量分子（原子）的绝对光吸收、光电离和光离解截面，以及光电离量子产率和光学振子强度分布等。利用该方法获得了Ｘｅ原子和Ｎ２分子的一些实验结果。     

相对论小分量波函数对原子光电离截面的影响

利用相对论平均自洽场理论,　研究了相对论波函数的小分量对原子光电离截面的影响。原子核尺寸效应将使波函数小分量对原子光电离截面的影响减弱。由于波函数沿径向空间被压缩,　电子离核的平均半径较小,　波函数小分量对高离化态离子光电离截面的影响比对一般原子要强得多。波函数小分量反映了相对论效应的基本特征,　从而也定性地说明了光电离过程中相对论效应的强弱。The effects of relativistic small radial component on atomic photoionization cross sections have been studied within relativistic average self consistent field theory. Relativistic effects are relatively unimportant for low photon energy, along with a review of high energy photoionization the relativistic effects are quite important. The effects of relativistic small radial component on photoionization process should show breakdown when the nuclear finite size effects is taken into account. The compression of wavefunction into the space near nucleus is so strong in highly charged ions that the electronic radius greatly decreases, and the effects of relativistic small radial component on photoionization cross sections turn to stronger than ordinary atoms. Since relativistic effects are extremely sensitive to the behavior of small radial component, the results are in good agreement with relativistic effects on photoionization cross section.     

锂原子激发态光电离的R—矩阵计算

使用Ｒ－矩阵方法,采用三态密耦图象计算了锂原子激发态１ｓ＾２２ｐ＾２Ｐ的光电离截面,并给出了不同分波及不同过程的截面,计算结果揭示了光电离过程中的Ｒｙｄｂｅｒｇ系列共振,并指出在非共振区光电离截面不是单调变化的。     

Lattice calculations of the photoionization of Li

Calculations are presented for the double photoionization (with excitation) and triple photoionization of the Li atom. The motion of all three electrons is treated equally by solving the time-dependent Schr?dinger equation in nine dimensions. A radial lattice is used to represent three of the nine dimensions, while a coupled channel expansion is used to represent the other six dimensions. Probabilities for photoionization are obtained by t--> infinity projection onto fully antisymmetric spatial and spin functions. Double photoionization cross sections for lithium leaving the ion in the 1s, 2s, and 2p states are presented. Good agreement is found with the measurements of Huang et al. [Phys. Rev. A 59, 3397 (1999)]] for the total double photoionization cross section and with the measurements of Wehlitz et al. [Phys. Rev. Lett. 81, 1813 (1998)]] for the triple photoionization cross section.     

Photoionization of Endohedrals with Account of Fullerenes Polarization

JETP Letters - We have calculated photoionization cross section of endohedral atoms A@CN. We took into account the polarizability of the fullerene electron shell CN that modifies the incoming...     

Spectroscopy of He–Ne afterglow plasma

Implementation of promising control schemes for the intensity and position of X-ray-laser beams with a photon energy up to several tens of kiloelectronvolts requires knowledge of the angular dependence of cross sections for photoionization of noble gas atoms by hard photons. Estimates of quadrupole corrections to the cross section for photoionization of a Kr atom by X-ray photons with an energy of about 25 keV are reported in this paper. An analytic expression for the cross section of the process is parameterized in a compact form convenient for analyzing angular distributions with an arbitrary polarization of a photon beam.     

Na原子及类Na离子Fe15+价壳层光电离过程的理论研究

采用相对论多组态Dirac-Fock理论,计算了Na原子及类Na离子Fe15++基态的光电离截面.对Na原子,考虑相对论效应与弛豫效应,本文计算结果与前人计算结果和实验测量结果一致性较好.对Fe15+离子的最外价电子,相对论效应对其光电离过程产生主要影响,而轨道弛豫效应则可忽略不计;对中性Na原子则情况完全不同:轨道弛豫效应的影响非常显著,但其光电离截面对相对论效应仅有非常微弱的依赖.     

Significant redistribution of Ce 4d oscillator strength observed in photoionization of endohedral Ce@C82+ ions

Mass-selected beams of atomic Ceq+ ions (q = 2, 3, 4), of C82+ and of endohedral Ce@C82+ ions were employed to study photoionization of free and encaged cerium atoms. The Ce 4d inner-shell contributions to single and double ionization of the endohedral Ce@C82+ fullerene have been extracted from the data and compared with expectations based on theory and the experiments with atomic Ce ions. Dramatic reduction and redistribution of the ionization contributions to 4d photoabsorption is observed. More than half of the Ce 4d oscillator strength appears to be diverted to the additional decay channels opened by the fullerene cage surrounding the Ce atom.     

Measurement of Photoionization Cross Sections of the Excited States of Titanium

实验研究了钛原子在293～321 nm波段的共振增强多光子电离. 采用激光烧蚀和超声射流相结合的实验技术来制备自由原子,由飞行时间质谱仪实现对钛原子光电离产物的检测. 从离子信号强度对和激光强度的依赖关系导出了钛原子价电子激发态的光电离截面. 实验测量的一些激发态光电离截面在0.2～6.0 Mb. 通过对⁴⁶Ti、⁴⁷Ti、⁴⁸Ti的光电离截面测量研究,没有发现明显的同位素依赖性.     

Photoionization of the Bound Systems at High Energies

We consider photoionization of a system bound by the central potential V(r). We demonstrate that the high energy nonrelativistic asymptotics of the photoionization cross section can be obtained without solving the wave equation. The asymptotics can be expressed in terms of the Fourier transform of the potential by employing the Lippmann–Schwinger equation. We find the asymptotics for the screened Coulomb field. We demonstrate that the leading corrections to this asymptotics are described by the universal factor. The high energy nonrelativistic asymptotics is found to be determined by the analytic properties of the potential V(r). We show that the energy dependence of the asymptotics of photoionization cross sections of fullerenes is to large extent model-dependent. We demonstrate that if the fullerene field V(r) is approximated by the function with singularities in the complex plane, the power drop of the asymptotics is reached at the energies which are so high that the cross section becomes unobservably small. The preasymptotic behavior with a faster decrease of the cross sections becomes important in these cases.     

Inner-shell ionization of atoms by electron,positron and photon impacts

Plane wave Born approximation with Coulomb, relativistic and exchange corrections is employed to obtain L1-, L2- and L3-subshell ionization cross sections of several atoms due to electron and positron impacts for projectile energy varying from the threshold of ionization to 60 times the threshold energy. Photoionization cross sections for all the three L-subshells of the atoms are also calculated using the hydrogenic approximation for the atomic wave functions. For L3-subshell the present cross sections due to electron impact are in good agreement with a number of experimental data for different atoms over the entire energy range investigated. For L1- and L2-subshells the present calculations yield qualitative agreement with the experimental data. The agreement between the present results and the limited experimental data for positron impact is also satisfactory. The hydrogenic approximation for the L-subshell photoionization is found to be good at small photon energies but it underestimates the cross sections at large photon energies.     

An alternative view of condensed-phase photoionization

This paper proposes an accurate valuable interpretation scheme to study the evolvement of the photoionization processes from the isolated to the condensed atoms by a unique ab initio method. The variations of the photoionization cross sections of the atomic sodium with the photoelectron energy and the boundary radius of the atomic configuration space are studied in this new scheme by the R-matrix method. The discrepancy in the photoionization spectra of the isolated and the condensed sodium has been explained quantitatively and understood successfully by this alternative view in detail for the first time.