重元素高阶电离势的计算

本文采用相对论多组态方法对部分重元素的高阶电离势进行了计算，对计算方法和其它近似计算进行了比较，指出在相对论性计算中的Ｋｏｏｐｍａｎｓ定理仍能得到近似的电离势值。     

氧化物超导体的电离势研究

本文提出了平均电离势＜Ｕ０＞的概念，并对氧化物超导体的平均电离势进行了研究，结果表明，具有超导电性的氧化物其＜Ｕ０＞值比较集中，在１０．２０－１０．５０ｅＶ的范围内，而非超导氧化物的＜Ｕ０＞值比较分散，这可做为氧化物超导电性的一个标志或判据，在Ｙ（１２３）中，氧含量的变化导致Ｔｃ随＜Ｕ０＞的增加而增加，但阳离子的变化帽导致Ｔｃ随＜Ｕ０＞的增加而减小，不过两者都是通过改变体系＜Ｕ０＞值而引起Ｔｃ变化     

电子与高电荷离子碰撞的细致能级电离截面的相对论计算

电子离子碰撞电离的细致能级截面在X射线激光等需要确定能级布居数的高技术研究中有非常重要的意义.本文给出了在全相对论框架下利用扭曲波波恩交换近似计算细致能级电离截面的方法.作为示例,计算了若干高电荷离子细致能级的电离截面,并分析了组态相互作用的影响.计算结果与其它理论值进行了比较,获得了较好的符合.     

高剥离氩离子电子碰撞电离参数评估

基于可以得到的理论和实验数据,对利用准相对论组态平均近似系列程序包计算的类氢、类氦、类锂氩离子的碰撞电离原子参数进行了评估.发现对基态类氢、类氦和类锂氩离子的碰撞电离,在不考虑共振过程的情况下,我们的加交换的准相对论扭曲波方法的计算结果是可靠的.但对于激发态的碰撞电离过程,还有待于可靠的数据比较.此外对不同离化度的离子有很好的类氢近似标度规律.     

高电离态离子与表面相互作用的研究

简要描述了慢速(v＜vBohr)高电荷态离子与表面相互作用过程中的电子、光子发射过程.介绍了用于高电荷态离子与表面作用实验研究的目前兰州近物所的实验装置和取得的一些初步实验结果.     

C2分子的分析势能函数与垂直电离势

用ａｂｉｎｉｔｉｏ计算方法和实验光谱数据分别导出Ｃ２分子基态Ｘ１Σ＋ｇ和激发态ｄ３Πｇ的Ｍｕｒｅｌ－Ｓｏｒｂｉｅ函数，同时用ＱＣＩＳＤ／６－３１１Ｇ方法优化出Ｃ－２、Ｃ＋２、Ｃ２＋２分子离子基态的平衡核间距，算出Ｃ２分子的垂直电离势，计算数据与实验光谱数据进行了比较。     

铬的电离势及类氦Cr22+的E2和M1光谱跃迁的全相对论计算

基于相对论多组态自洽场方法,计算了CrⅠ至CrⅩⅩⅣ 离子的基态能量和各价电离势,类氦Cr22+离子的电四极矩和磁偶极矩光谱跃迁数据 。计算中考虑了核的有限体积效应、Berit修正、QED修正和轨道极化效应。计算结果与文献 的实验和计算值进行了比较。     

溴化硼分子及离子的势能函数与垂直电离势

为了弄清BBr在金属蚀刻中的机理 ,需了解BBrn(n =0、+ 1、+ 2 )分子及离子体系势能函数和稳定性的信息 ,用原子分子反应静力学原理推导出了BBrn(n =0、+ 1、+ 2 )的基态电子状态及其离解极限 .基于cc pVDZ基组 ,用B3LYP方法计算了他们的平衡几何、电子状态 ,在此基础上分别计算了BBr、BBr+ 的Murrell Sorbie解析势能函数和BBr2 + 的解析势能函数及其对应的力常数、光谱参数 .BBrn(n =+ 1、+ 2 )离子的垂直电离势为 :I+ =9.583 675eV ,I+ + =2 9.3 4 2 3 4eV .计算表明 ,BBr+ 、BBr2 + 的势能曲线均具有对应于稳定平衡结构的极小点 ,说明BBr+ 、BBr2 + 可稳定存在     

铬的电离势及类氦Cr~(22 )的E2和M1光谱跃迁的全相对论计算

基于相对论多组态自洽场方法 ,计算了CrⅠ至CrⅩⅩⅣ离子的基态能量和各价电离势 ,类氦Cr2 2 离子的电四极矩和磁偶极矩光谱跃迁数据。计算中考虑了核的有限体积效应、Berit修正、QED修正和轨道极化效应。计算结果与文献的实验和计算值进行了比较。     

钇小团簇的结构和电离势的计算

采用密度泛函DFT中的B3LYP方法，选择LANL2DZ双ζ基组，优化并得到了Y_n=(n=2—8)小团簇的基态平衡结构，同时计算出其电离势.结果表明，钇原子之间形成团簇最稳定的结构是倾向于平均配位数最大，其电离势没有“奇-偶”振荡或“幻数”效应，表明Y_n团簇光致电离开始主要发生在Y原子局域化的4d轨道上的电子而不是在5s上.对Tomasz提出的钇团簇电离势的解析式进行合理地修正，修正后电离势解析式的计算值与实验值更接近. 关键词： Y团簇 密度泛函 平衡几何结构 电离势     

Relativistic calculations of electron-impact ionization for highly charged hydrogen-like ions

Electron-impact ionization cross-sections and rate coefficients of the 1s ground state for H-like C, O, Mg, Ar, Fe, Cu, As, Kr, Y, Mo ions with incident electron energies up to 15 times the ionization threshold energy have been systematically calculated by the relativistic distorted-wave Born exchange (DWBE) approximation. The comparison of the result with the experimental data, other theoretical calculations and recommended values shows the very good agreement. The influence from relativistic and the lowest order QED effect in the calculation is discussed. The calculated ionization cross-sections are fitted by empirical formulas. These fits can be readily integrated over a relativistic Maxwellian electron distribution function to obtain rate coefficient for plasma modeling.     

Excitation and ionization cross sections of hydrogen-like atoms in collisions with relativistic highly charged ions

The relativistic eikonal approximation and a matching procedure are used to describe excitation and ionization of hydrogen-like atoms from an arbitrary discrete energy state by the impact of a highly charged relativistic bare ion. Bethe-type formulas are derived that are asymptotically valid in the limits of v → c and Z ? 1, where v is the relative collision velocity, c is the speed of light, and Z is the ion charge.     

K-shell ionization cross section of aluminium induced by low-energy highly charged argon ions

Al K-shell X-ray yields are measured with highly charged Ar^q+ ions (q=12–16) bombarding against aluminium. The energy range of the Ar ions is from 180 to 380 keV. K-shell ionization cross sections of aluminium are also obtained from the yields data. The experimental data is explained within the framework of 2pπ -2pσ rotational coupling. When Ar ions with 2p-shell vacancies are incident on aluminium, the vacancies begin to reduce. Meanwhile, collisions against Al atoms lead to the production of new 2p-shell vacancies of Ar ions. These Ar 2p-shell vacancies will transfer to the 1s orbit of an Al atom via 2pπ-2pσ rotational coupling leading to the emission of a K-shell X-ray of aluminiun. A model is constructed based on the base of the above physical scenario. The calculation results of the model are in agreement with the experimental results.     

Electron-impact ionization cross sections and rates for ions of argon

A distorted-wave Born exchange (DWBE) approximation including relativistic correction is used to calculate the electron-impact ionization cross sections and rate coefficients for the highly charged ions Ar⁷⁺,…,Ar¹⁷⁺. The comparison of the calculated results with the experimental data and other theoretical calculations shows that the DWBE method is valid for these ions of argon. The calculated results for direct ionization cross sections and excitation autoionization were fitted by empirical formulas to meet the requirements of applications. A set of improved empirical formulas are used for the fast and accurate calculations of rate coefficients from the fit parameters of cross sections.     

Dissociative ionization of the H2O molecule bombarded by swift singly charged and slow highly charged ions

Fragment ion energy spectra of the water molecule have been measured in conventional crossed-beam experiments by the impact of 46 keV/u energy, singly charged ions (SCIs) and 4.3 keV/u energy, highly charged ions (HCIs). Double differential cross sections have been determined and a comparative analysis has been performed. We found that the fragmentation spectra for SCIs and HCIs are very similar, indicating that both collisions lead to the same fragmentation channels. This suggests that the Coulomb explosion of the water molecule is dominantly determined by the charge state of the transient molecular ions, and it is almost independent from the primary ionization mechanism. Differences were observed not only between the SCI and HCI impact-induced fragmentation cross sections, but between those obtained by the 60 keV N⁶⁺ and 70 keV O⁷⁺ projectiles. The differences were attributed to the selectivity of the electron capture process for HCIs. Multiple target ionization cross sections have been deduced from the fragment ion spectra. We found contributions of up to fivefold ionization for SCIs and up to sixfold ionization for HCIs.     

采用相对论多组态Dirac-Hartree-Fock方法对Mg原子同位素位移的理论研究

利用相对论多组态Dirac-Hartree-Fock方法研究了Mg原子基态到低激发态~1S_0-~1P_1和~1S_0-~3P_1两条跃迁谱线的同位素位移参数,包括正常质量位移系数,特殊质量位移系数和场位移因子,并计算了~(24)Mg,~(25)Mg和~(26)Mg三个稳定同位素的同位素位移.在计算中采用了一种受限制的双电子激发模式,并将同位素位移计算结果与已有的实验测量和理论计算结果进行了对比.结果表明,用本文的研究方法计算的Mg原子同位素位移与其他理论结果和实验测量值十分符合.本文的计算结果可以为~(20-40)Mg同位素位移测量实验提供必要的参考,所用的计算方法也可以应用到其他类Mg体系(核外电子数等于12的离子)等多电子离子的光谱结构计算和同位素位移的研究中.     

Optical detection system for laser cooling and precision laser spectroscopy of relativistic highly charged ions at the CSRe

Laser cooling and precision laser spectroscopy experiments of relativistic highly charged ions are being prepared at the heavy-ion experimental cooler storage ring (CSRe). Optical detection of fluorescence photons, emitted from the laser-excited ions, is extremely important for both powerful methods. In this paper, we briefly report on the current status of the existing optical detectors and also on their performance during laser cooling of relativistic Li-like ¹⁶O⁵⁺ ion beams at the CSRe. In addition, we introduce the designs for our new optical detection systems, which have much higher photon detection efficiencies and can cover a much broader wavelength range. These detector systems will be used for the upcoming laser spectroscopy experiment of Li-like ¹⁶O⁵⁺ ions, as well as for future laser spectroscopy experiments with other highly charged ions.     

Transfer ionization cross-sections measured in collisions of highly charged argon ions with neon target

: Multiple electron transfer processes are studied for Arq+n- Ne (q= 8, 9, 11, 12) collisions by using multi-parameter coincidence techniques. Various electron transfer processes are identified experimentally and the related cross-sections are measured. The dependence of transfer ionization cross-sections on the recoil charge states is compared with the results from the modified molecular classical overbarrier model. It is found that the modified model described the experimental results reasonably.     

高电荷态离子207Pb36+与金属Nb表面作用产生的二次离子产额

本文报道了利用兰州重离子加速器国家实验室的ECR离子源引出的高电荷态离子207Pb36 入射到金属Nb表面产生的二次离子的实验测量结果.实验发现,二次离子产额Y随入射初动能Ek的增加有先增加后减小的关系,在初动能为576 keV时二次离子产额达到最大.通过对实验点做高斯拟合发现,曲线峰值对应的入射初动能为602 keV.分析表明,这是势能沉积作用与线性级联碰撞过程协同作用的结果.高电荷态离子本身携带的高势能沉积在靶表面引起势能溅射,促进了二次离子的发射;而主导二次离子溅射的过程是动能溅射,它与靶表面的动量沉积(核能损)过程密切相关.     

高离化态金离子的辐射复合及其退激发过程的理论研究

利用基于多组态Dirac-Fock方法的程序包GRASP92和RATIP以及最新发展的RERR06程序,详细计算了高离化态金离子(类镍Au51+、类铜Au50+和类锌Au49+)俘获一个自由电子到nl(n=4—8,l=0—3)壳层的辐射复合谱以及相应的辐射退激发谱.理论计算的辐射复合谱很好地重现了实验谱.研究结果表明:对类镍Au51+、类铜Au50+和类锌Au49+而言,将一个自由电子俘获到n=4壳层的概率最大;在辐射复合过程之后,处在n=4壳层的俘获电子的辐射退激发谱线最强,并且体现了整个辐射退激发谱的主要特征.