An atomic diffraction theory of molecular photoionization cross sections

A theory of molecular photoionization cross sections is developed on the basis of locally atomic character of the one-electron final state in the Golden Rule expression for the molecular orbital cross section. Ionization amplitudes from several atomic centres are added and rotationally averaged to produce molecular orbital cross sections displaying a sum of pseudo-atomic cross sections weighted according to the LCAO composition of the orbital and also two-centre products reflecting interference effects. The atomic ionization amplitudes are obtained by use of an atomic central potential constructed by an inversion procedure from the form of the ground state orbital. The theory is of a simple chemical nature but usually of at least semi-quantitative accuracy. In this work we illustrate the nature of the two-centre interference effects in small diatomic molecules (H₂, HF, N₂).     

Calculation of photoionization cross sections by the absorbing boundary method

A new method for the calculation of quantum state decay rates, the absorbing boundary method (ABM), has recently been developed. In this talk the general form of the ABM will be outlined. The pseudo bound state approach to the calculation of continuum rates such as photoionization cross sections and used by Langhoff and coworkers will be briefly reviewed and shown to lack precision in the absence of information about the line widths and shapes of the pseudo bound states. It will then be noted that the ABM can be used to construct a rigorous new approach to the calculation of photoionization cross sections incorporating the necessary lifetime information for the pseudo bound states while still allowing the computation to be carried out by bound state procedures.     

原子光电离过程中的Cooper最小

利用Dirac-Slater相对论自洽场理论,研究了入射光子能量较小时Na和K原子最外壳层电子的光电离截面的变化规律及其s和p壳层的Cooper最小,在论述Cooper最小的产生原因及其基本特征的基础上,分析了影响Cooper最小的主要因素原子实、主量子数、角量子数以及总量子数等,并对这种影响进行了较为详细的理论说明.     

Comment on measuring photoionization cross sections of excited atomic states

The results of the measured absolute photoionization cross section from the 7² P excited states of cesium are reported. The following values have been obtained: (6.2±0.5)×10⁻¹⁸ cm² and (8.8±1.6)×10⁻¹⁸ cm² for the levels 7² P _1/2 and 7² P _3/2, respectively.     

Sm和U原子光电离截面的模型势计算

本文给出了使用四种不同形式的势对Sm基态光学电子所属壳层光电离截面计算的结果,同时给出了U原子三个激发态参量形式的极化修正模型势光电离截面的计算结果.我们的结果与其他作者使用相同形式的势计算的结果较好地符合.使用参数形式的极化模型势计算光电离截面是一种有效的方法.     

Calculation of the photoionization with deexcitation cross sections of He and helium-like ions

We discuss the results of the calculation of the photoionization with deexcitation of excited He and helium-like ions Li⁺ and B³⁺ at high but nonrelativistic photon energies θ. Several lower ¹ S and ³ S states are considered. We present and analyze the ratios R _d ⁺ * of the cross sections of photoionization with deexcitation, σ _(d) ⁺ *(θ), and of the photoionization with excitation, σ⁺*(θ). The dependence of R _d ⁺ * on the excitation of the target object and the charge of its nucleus is presented. In addition to theoretical interest, the results obtained can be verified using long-lived excited states such as 2³ S of He. The text was submitted by authors in English.     

交换势对光电离截面的影响

利用相对论平均自洽场理论,研究了光电离截面在不同交换势下的差异,在对这种差异进行分析的基础上,对其变化规律做了较详细的理论说明.计算结果表明:光电离截面随交换系数的增大而增大;电子所感受到的平均核势场越小,交换势所起的作用则相对地有所增加,从而对光电离截面的影响更大.     

Calculation of the photoionization cross sections for the ions of the rubidium isoelectronic sequence by the Dirac-Fock method

The photoionization cross sections for the ground and some excited states of 11 ions of the rubidium isoelectronic sequence from Rb through Ag¹⁰⁺ are calculated by the relativistic Dirac-Fock self-consistent field method. The energy dependence of the photoionization cross sections and the changes in the threshold values along the isoelectronic sequence are considered. The influence of the exchange effect and the choice of gauge on the calculated values of photoionization cross sections is examined. For practical use, the calculated cross sections are approximated by an analytical expression. Along with the total photoionization cross sections, the asymmetry parameter in the angular distribution of photoelectrons and the degree of their polarization are also calculated.     

The computation of photoionization cross sections by means of the scaled Thomas-Fermi potential

Photoionization cross sections of lighter neutral elements (Na, K, Mg, C, N, O) have been calculated by means of the scaled Thomas-Fermi potential and compared with results obtained by other methods. In contrast to the quantum-defect method, the present method is applicable and yields reasonable results also for ultraviolet transitions, that is, for electron energies up to several Rydbergs and for low-lying bound states with large quantum defect.     

Ionization cross sections and rate coefficients for the ground state of AsI-like ions

Detailed level-by-level calculations of cross sections and rate coefficients for electron impact direct ionization and excitation-autoionization of AsI-like ions in the 3d ¹⁰4s ²4p ³ (⁴S_3/2) ground state have been performed. The cross sections are presented in the energy range near the threshold for the five ions Mo⁹⁺, Xe²¹⁺, Pr²⁶⁺, Dy³³⁺ and W⁴¹⁺. The rate coefficients are given for all the ions from Sr⁵⁺ to U⁵⁹⁺ in the AsI sequence at the seven electron temperatures (k T _e = 0.1E _I ,0.3E _I ,0.5E _I ,0.7E _I ,E _I ,2E _I and 10E _I , where E _I is the first ionization energy). The calculations include the contribution of direct ionization (DI) calculated using the Lotz formula approximation and the contributions of excitation-autoionization (EA) computed in the framework of the Distorted Wave (DW) approximation for the 4s ? nl, 3d ? nl and 3p ? nl resonant inner-shell excitations. The ionization enhancement due to the EA channels is presented as a function of Z along the AsI isoelectronic sequence. The present results show the great importance of the EA processes; an ionization enhancement factor of up to 6.5 is predicted for instance for Dy³³⁺ (Z = 66) at electron temperature of coronal equilibrium maximum abundance.     

Vibrationally resolved K-shell photoionization cross sections of methane

We use an extension of the static-exchange density functional theory (DFT) method, previously reported in [E. Plésiat et al., Phys. Rev. A 2, 023409 (2012), E. Plésiat, P. Decleva, F. Martín, Phys. Chem. Chem. Phys. 31, 10853 (2012)], to evaluate vibrationally resolved (total and angular) K-shell photoelectron cross sections of methane. The calculated cross sections are in very good agreement with the existing experimental measurements at low photoelectron energies. We show that, in contrast with the rich interference patterns previously observed in molecular frame C(1s) photoelectron angular distributions of methane at both low and high photoelectron energy, no interference effects are observed in the calculated β parameters, even at high photon energies.     

Dirac R-matrix calculations of photoionization cross sections of Ni XII and atomic structure data of Ni XIII

We performed R-matrix calculations for photoionization cross sections of the two ground state configuration 3s²3p⁵ (²P^o_3/2,1/2) levels and 12 excited states of Ni XII using relativistic Dirac Atomic R-matrix Codes (DARC) across the photon energy range between the ionizations thresholds of the corresponding states and well above the thresholds of the last level of the Ni XIII target ion. Generally, a good agreement is obtained between our results and the earlier theoretical photoionization cross sections. Moreover, we have used two independent fully relativistic GRASP and FAC codes to calculate fine-structure energy levels, wavelengths, oscillator strengths, transitions rates among the lowest 48 levels belonging to the configuration (3s²3p⁴, 3s3p⁵, 3p⁶, 3s²3p³3d) in Ni XIII. Additionally, radiative lifetimes of all the excited states of Ni XIII are presented. Our results of the atomic structure of Ni XIII show good agreement with other theoretical and experimental results available in the literature. A good agreement is found between our calculated lifetimes and the experimental ones. Our present results are useful for plasma diagnostic of fusion and astrophysical plasmas.     

原子基态求法的探讨

在最外层电子分布中,d壳层出现了抢电子的现象,它造成原子基态求法的困难.同时应用一般方法求出少数原子基态与理论不符,有些教材对这几种原子基态提出3种不同看法.本文就这两种现象进行了分析和说明.     

用坐标法确定原子(离子)基态

通过对等效电子引入ms、ml坐标系及坐标,给出了用坐标法确定原子(离子)基态的方法并示例.结果显示:此法原理清楚,使用便捷,容易掌握且结果正确,同已有方法相比,有明显的优点.用此法对103种元素的原子基态确定结果与《原子物理学》(杨福家著,2002年高等教育出版社出版)所给结果完全一致.     

原子核对光电离截面的影响

利用Dirac-Slater相对论平均自洽场理论,研究了不同原子体系光电离截面在不同核模型下的差异.考虑原子核大小时,核的尺寸效应使电子所感受到的有效核电荷减小,并进而影响到电子的概率分布及光电离截面等;对没有考虑原子核大小的点模型,由于不存在核的尺寸效应,出射光电子的波函数有较大相移,从而有可能出现Cooper极小.当入射光子的能量远大于相关电子的电离能时,不同核模型下电子束缚能及平均半径等的差异将相对减小,从而使光电离截面随入射光子能量的变化趋于一致.     

Calculation of multiple-excitation cross sections using angle-dependent phase shifts

Multiple-excitation cross sections for the scattering of 70.4 MeV ¹²C ions on the even neodymium isotopes are calculated by the method of angle-dependent phase shifts. The results are compared with the data.     

Resonant and near-threshold photoionization cross sections of Fe14+

Photoionization (PI) of Fe14+ in the range from 450 to 1100 eV was measured at the BESSY II storage ring using an electron beam ion trap achieving high target-ion area densities of 10(10) cm(-2). Photoabsorption by this ion is observed in astrophysical spectra and plasmas, but until now cross sections and resonance energies could only be provided by calculations. We reach a resolving power E/ΔE of at least 6500, outstanding in the present energy range, which enables benchmarking and improving the most advanced theories for PI of ions in high charge states.