Al原子K壳层光电离的理论研究

基于多组态Dirac-Fock理论方法及其相应的GRASP2K和修改后的RATIP2012程序包,计算了极化光子入射Al原子K壳层光电离截面,并利用最新发展的RPI-E计算程序研究了K壳层光电子角分布,重点讨论了辐射场的非偶极项对光电离截面和光电子角分布的影响.结果表明,在入射光子5000 e V能量范围内,辐射场的非偶极效应对光电离总截面的影响可以忽略不计.随着入射光子能量的增加,辐射场的非偶极效应对光电子角分布的影响越来越大,入射光子能量在5000 eV,一级非偶极参数γ的数值达到1.5.     

Photoionization of the excited He atom in Debye plasmas

We present theoretical photoionization cross sections for He 1s2s ¹S and He 1s2p ¹P states in a Debye plasma environment by the complex coordinate rotation method, using a finite L² basis set constructed from one electron Laguerre orbitals. The plasma environment is found to appreciably influence the photoionization cross sections near the ionization threshold. In this regard, the photoionization cross sections of isolated He are compared with other theoretical and experimental results. Our results are in good agreement with the previous results. A new minimum appears in the photoionization cross section curve for the metastable 1s2s ¹S state. Results are given for the S- and D-wave partial photoionization for the excited 1s2p ¹P state.     

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.     

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。     

Photoionization cross sections: Interpretation of band intensities in He I and He II photoelectron spectra

Relative photoionization cross sections of molecules consisting of atoms from the first three rows of the Periodic Table are computed by a theoretical method developed previously which involves the plane-wave approximation for the photoelectron and the use of semiempirical LCAO-SCF-MO's of the CNDO- or MINDO- type for the initial orbital. The calculated values are compared with experimental photoelectron band intensities obtained by integrating the band areas in He I and He II photoelectron spectra. The observed relative intensity changes of bands in the spectrum in going from He I to He II excitation are attributed to variations in the one- and/or two-centre contributions to the cross sections from the electron density at the atoms and in the bonds, respectively. The analysis of the relative intensities of bands in the He I and He II spectra thus leads to conclusions about the electron density distribution in the initial orbital and about the assignment of the bands.In a qualitative sense, the experimental He I/He II intensity changes are usually correctly predicted by our theoretical method, but there are often considerable quantitative discrepancies between the measured and calculated values which probably arise from the inherent simplifications of our approach.     

R-matrix calculation for photoionization

We have employed the R matrix method to calculate differential cross sections for photoionization of helium leaving helium ion in an excited state for incident photon energy between the N=2 and N=3 thresholds (69～73 eV) of He + ion. Differential cross sections for photoionization in the N=2 level at emission angle 0° are provide. Our results are in good agreement with available experimental data and theoretical calculations.     

中高能电子和N_2（~1∑_g~＋）、CO（~1∑~＋）弹性散射全截面的计算

此文采用由原子轨道线性组合构成的自洽场分子轨道（ＳＣＦ－ＬＣＡＯ－ＭＯ），用一级玻恩近似（ＦＢＡ）计算了能量为１００－５０００ｅＶ的电子与弹性散射的微分截面和全截面。由于采用了Ｇａｕｓｓ函数的线性组合拟合Ｓｌａｔｅｒ函数的方法（ＳＴＯ－ＫＧ），得到了弹性散射微分截面的解析表达式，使计算大大简化。计算得到的电子和Ｎ２，ＣＯ散射的总截面和实验结果进行了比较，当入射电子的能量大于１ｋｅＶ时，理论值和实验值之间符合得很好。     

C原子、离子光电离过程的规律研究

 基于Dirac-Slater自洽场方法，计算了C原子及各价离子从低能到高能的光电离截面。通过各种理论计算结果的比较，分析了Kramers公式的适用性。定量地考察了多极效应和相对论效应在不同能区对光电离截面的影响，并研究了光电离截面随光子能量、壳层、电离度变化的规律。     

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.     

类硼离子N2+光电离的R-矩阵理论计算

本文首次运用R-矩阵理论方法,分别在单通道近似和三态密耦近似下计算了离子N2+基态(1s22s22p) 2P的不同过程、不同分波的光电离截面及各分波的光电离截面随有效量子数的变化规律.在三态密耦近似下,由于大量的自电离态与连续态的相互作用,计算结果显示了光电离过程中非常丰富的Rydberg系列共振结构,是以前的理论计算中所从未涉及到的.     

X-ray photoionization cross sections for quantitative analysis

The relative photoemission intensities from subshells of 51 elements and simple compounds have been measured using X-ray photoelectron spectroscopy. The chemical composition of each specimen surface was monitored by Auger electron spectroscopy and contamination was minimized by Ar⁺ ion bombardment. Experimental photoelectron cross sections derived for MgKα (1254 eV) radiation were compared with theoretical Hartree-Slater subshell photoionization cross sections calculated by Scofield. Good correlation (r = 0.96) between theory and experiment was observed over two orders of magnitude for most of the elements studied. Relative cross sections for subshells of a given element are also consistent with theoretical values, with several notable exceptions. The results indicate that quantitative analysis of ESCA spectra is possible using the Scofield cross sections.     

Investigation of photoionization and photodissociation of an oxygen molecule by the method of coupled differential equations

The photoionization and photodissociation of an oxygen molecule are investigated theoretically by the method of coupled differential equations. The molecular orbitals of the core are calculated in the MO LCAO approximation. The molecular orbitals of a photoelectron in the discrete and continuous spectra are determined by the single-center method. The wave functions of vibrational motion of the oxygen molecule are obtained within the diabatic approach. The described method is used for calculating the predissociation and autoionization widths of the 2σ _u ^?1 (c ⁴Σ _u ^? )n/σ_g, v Rydberg states of the oxygen molecule. The total cross sections of the resonant photoionization and neutral predissociation calculated for the oxygen molecule in the excitation energy range 20.6–24.8 eV are in good agreement with the available experimental data.     

质子与~(52)Cr反应数据理论计算与分析

在质子与48Ti,51V和52Cr反应的去弹截面、弹性散射角分布实验数据的基础上,获得了一组入射质子能量在150 MeV以下的质子与52Cr反应的光学势参数。应用光学模型、扭曲波玻恩近似理论、核内级联模型、蒸发模型、带宽度涨落修正的Hauser-Feshbach理论以及激子模型(含改进的Iwamoto–Harada模型)计算得到了质子与52Cr反应的所有截面、角分布、能谱和双微分截面。对理论计算结果与实验数据以及TENDL中的数据进行了比较分析,结果显示,理论计算结果与实验数据符合较好,且反应道截面优于TENDL的结果。     

中子与56Fe反应的理论计算

应用光学模型、核内级联模型、激子模型（含改进的Iwamoto-Harada模型）、统一的Hauser-Feshbach理论以及扭曲波玻恩近似理论,对入射能量在20 MeV以下中子与56Fe非弹性散射反应的γ产生截面、分立能级截面和总的非弹性散射截面进行计算,并与最新实验数据以及来自ENDF/B-VII、JEFF-3.1和JENDL-4库的评价数据进行比较和分析。结果显示,理论计算结果与实验数据符合较好,并且对于有些激发态的非弹性散射截面我们的计算结果优于ENDF/B-VII,JEFF-3.1和JENDL-4库的评价结果。The gamma production, level production and total inelastic scattering cross sections are calculated at incident neutron energy below 20 MeV. The optical model, the intra-nuclear cascade model, the exciton model (including improved Iwamoto-Harada model), the uni ed Hauser-Feshbach theory and the distorted wave Born approximation theory are used. Theoretical calculated results are compared with the recent experimental data and other evaluated data from ENDF/B-VII, JEFF-3.1, and JENDL-4. It is found that our calculated results agree with the experimental data and the calculated results for some level cross sections are more consistent with the related experimental data than the results from ENDF/B-VII, JEFF-3.1, and JENDL-4 data base.     

Charge transfer in H~ H and H~ He~ collisions at intermediate and high energies using an asymptotic two-state atomic expansion method

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温稠密等离子体中Al12+离子的光电离过程

本文采用多组态Dirac-Hartree-Fock方法研究了温稠密等离子体环境中Al12+离子的光电离过程. 等离子体效应采用SM屏蔽势来模拟(Stanton和Murillo在2015年提出). 计算中固定标度温度1.3eV，在强耦合等离子体环境下，研究了等离子体密度对能级，连续态波函数以及光电离截面的影响. 通过与相同等离子体条件下的Debye-Hückel模型势计算的光电离截面对比，发现两种模型对应的结果中未同时出现势形共振峰，这是由于本文采用的屏蔽模型包含等离子体简并、有限温度对动能的梯度修正和量子交换关联效应，对光电离截面的大小和共振结构具有显著影响.     

Xe(4d~(10))(e,2e)反应三重微分截面的理论研究

采用修正后的扭曲波玻恩近似理论,计算了共面不对称几何条件下Xe(4d~(10))(e,2e)反应的三重微分截面.散射电子能量为1000 eV,敲出电子能量为20 eV,散射电子角度分别固定在2°,4°和7.5°.理论计算与Avaldi等人的实验结果和扭曲波玻恩近似理论计算进行了比较,发现出射电子之间的后碰撞相互作用较弱,极化效应在反应过程中起着重要作用.     

屏蔽效应对氦原子(e,2e)反应中二重微分截面和单微分截面的影响

用DS3C模型计算了入射能为32.5, 36.5, 40.7 eV时电子入射单电离氦原子的二重微分散射截面, 并把计算结果与实验结果进行了比较, 对屏蔽效应进行了分析. 通过对二重微分散射截面在全空间的角度积分得到了电子入射单电离氦原子的单微分散射截面, 利用3C模型和DS3C模型计算了入射能为32.5, 36.5, 40.7, 50 eV时氦原子的单微分散射截面, 并把计算结果与实验结果进行了比较. 对截面的结构进行了分析, 并系统研究了交换效应对截面的贡献. 关键词： DS3C模型 二重微分散射截面 单微分散射截面 屏蔽效应     

Total cross section prediction of the collisions of positrons and electrons with alkali atoms using Gradient Tree Boosting

A relatively new computational technique, namely gradient tree boosting (GTB), is presented for modeling the total cross sections of the scattering of positrons and electrons by alkali atoms in the low and intermediate energy regions. The calculations have been performed in the framework of gradient tree boosting (GTB). The GTB has been running based on the experimental data of the total collisional cross sections to produce the total cross sections for each alkali atom as a function of the incident energy of the projectile as well as the atomic number and the static dipole polarizability of the atom. Moreover our GTB model is used to predict the experimental data for total collisional cross sections that are not used in the training session. The calculated and predicted total collisional cross sections are compared with the experimental data. We find that the GTB technique shows a good match to the experimental data. To our knowledge, this is the first application of the GTB technique to the data of positron and electron collisions with alkali atoms at low and intermediate energies.