低能电子与Li原子碰撞激发的R矩阵计算

采用二态密耦Ｒ矩阵方法，在入射电子能量１－１０ｅＶ内，我们计算了电子与Ｌｉ原子碰撞的２ｓ→２ｓ，２ｐ弹性和激发截面，并和可行的理论、实验进行了比较和讨论。     

类Li离子电偶极跃迁的碰撞强度

用半径经典方法计算类Ｌｉ离子电偶极跃迁的碰撞强度。用碰撞参数为ｂ的双曲线轨道描述入射电子的运动，用时间有关的微扰理论方法描述靶态的跃迁几率，通过对碰撞参数的积分求出电子碰撞激发截面。碰撞强度可表示成与振子强度成线性关系的简单公式。计算了若干个类Ｌｉ离子２ｓ－２ｐ１／２、２ｐ３／２的碰撞强度。结果表明，除在阈能附近以外，大部分数据与用较精确的相对论扭曲波的计算结果符合得很好。所用方法简单，而且可以进行快速计算，有很大的实用价值和参考价值     

低能电子与类锂碳离子碰撞的共振激发

 考虑了内壳层电子激发的组态相互作用后,采用R矩阵方法计算了电子碰撞类锂碳离子的共振激发碰撞强度。对于1s²2s²s-1s²2p²p跃迁,结果介于密耦方法和Coulomb-Born交换近似结果之间,而且除了紧靠近激发阈值的 能量区域外与实验结果符合。     

低能电子与类锂碳离子碰撞的共振激发

考虑了内壳层电子激发的组态相互作用后,采用R矩阵方法计算了电子碰撞类锂碳离子的共振激发碰撞强度。对于1s22s2s-1s22p2p跃迁,结果介于密耦方法和Coulomb-Born交换近似结果之间,而且除了紧靠近激发阈值的 能量区域外与实验结果符合。     

类铍离子的电子碰撞电离

用Ｒ－矩阵方法计算了类铍离子Ｎ~（３＋）及Ｏ~（４＋）的电子碰撞电离截面，并讨论了组态１ｓ~２２Ｐｎｌ引起的共振以及一个２ｓ电子被激发到２ｐ轨道同时另一个被电离的截面对总截面的影响，计算结果表明与Ｊａｋｕｂｏｗｉｃｚ的密耦近似结果相一致。     

He—NH3碰撞跃迁的R矩阵传播方法计算

用Ｒ矩阵传播方法解耦合态方程，计算了Ｈｅ－ＮＨ３碰撞过程的转动跃迁截面和速率常数，与其它作者及实验的结果进行了比较，结果好于其他作者。因此，可为天体物理等研究领域提供更为准确的基础理论数据。     

类镍离子的电子碰撞强度和速率系数

用准相对论扭曲波方法系统的计算了Ｐｂ，Ａｕ，Ｂａ，Ｍｏ，Ｇｅ类镍离子组态能级之间的电子碰撞激发强度Ω（ｎｌ－ｎ′ｌ′），３≤ｎ≤７，４≤ｎ′≤７，同时给出了高能极限的碰撞强度和外推到阈值的碰撞强度，用最小二乘样条方法拟合了全能域碰撞强度及热平均速率系数，对于一个激发过程，用１０个参数可以得到碰撞电子在任意能量下的碰撞强度以及任意温度下的速度系数。     

U^91＋离子碰撞强度和速率系数的相对论理论计算

介绍了用相对论多通道理论结合量子亏损理论计算电子碰撞激发过程的方法。用此方法计算了U^91 离子电子碰撞激发的碰撞强度和有效碰撞强度及速率系数。与R矩阵方法的计算结果比较表明：在激发能量阈值附近还有一组共振结构;目前的方法对共振结构的描述更精细完整。根据碰撞强度,通过对电子速度的麦克斯韦分布积分得到了有效碰撞强度与温度的关系。可以看出,碰撞强度在能量阈值附近的共振峰使低温1s-2s跃迁有效碰撞强度增大近20％。     

类He离子的电子碰撞激发截面

利用扭曲波方法计算类He离子的电子碰撞激发截面。靶波函数采用HFS自洽场波函数,本文计算了若干元素从基态(1¹S)到2¹S,2¹P,2³S,2³P的跃迁。计算结果以碰撞强度的形式给出。入射电子能量从激发阈能开始到x=10,计算结果与已有的结果作了比较,分析表明,在大多数情况下,结果是满意的。     

类铜Au50+离子电子碰撞激发特性的研究

利用全相对论扭曲波（RDW）方法,系统计算了类铜Au50+离子的外壳层电子4s激发到4l 、5l （ l= s、p、d、f,除去4s-4s ）和内壳层电子3l （l = s、p、d）激发到4l 、5l （l = s、p、d、f）的碰撞激发截面,研究了在不同入射电子能量下截面的变化规律,给出了3d-4f 和3d-5f 精细结构能级的碰撞激发截面。部分计算结果与其它理论及最新实验结果进行了比较,取得了很好的一致性。     

Effective collision strengths among the fifteen lowest states of FeXVII

Collision strengths have been calculated for electron impact excitation of neon-like Fe XVII for all transitions within its 15 lowest states. Configuration interaction wavefunctions have been used to represent the target states. The standardR-matrix code has been used to calculate the contribution from the lower scattering partial waves (L⩽9), while the no exchange version of the same code has been used to compute efficiently the contribution of higher partial waves (L⩾10). Effective collision strengths for all the 105 transitions are tabulated for elected temperatures in the range logT _e=5.40 to logT _e=7.00 withT _e expressed in °K.     

类锌Au~(49+)离子电子碰撞激发速率系数的研究

利用全相对论扭曲波方法和研究电子碰撞激发过程的计算程序REIE06系统计算了类锌Au~(49+)离子从基态(3s~23p~63d~(10)4s~2)的4s、3d、3p和3s电子激发到4 l(l=p、d、f)和5 l(l=s、p、d、f)的碰撞激发强度,研究了在不同入射电子能量下碰撞强度的变化规律,通过对类锌Au~(49+)离子涉及金激光等离子体M带谱,3d→4f和3d→5f电子碰撞激发速率的计算,分析了等离子体中电子温度对碰撞过程的影响.部分计算结果与其它理论及实验结果进行了比较,取得了很好的一致性.     

Li~+、Na~+和Eu~(3+)共掺Lu_2O_3的制备及发光特性研究

用高温固相法合成了不同掺杂浓度的Li~+、Na~+和Eu~(3+)共掺Lu2O3闪烁体发光材料,使用XRD进行结构表征,用扫描电镜观察了样品形貌,测量了激发光谱、发射光谱,分析了Li+、Na+和Eu3+的掺杂浓度以及温度对合成样品发光强度的影响。结果显示,Li~+、Na~+掺杂摩尔分数分别为2.5%和1%,在800℃空气中煅烧2 h制备的Lu2O3∶5%Eu~ (3+)样品的发光最强。在同样条件下,比单掺2.5%Na+的样品发光强度提高1.89倍,比单掺2.5%Li+的样品发光强度提高3.97倍,比不掺Li+和Na+的样品发光强度提高6.43倍。     

Discussion on the dissociation of fast HD+2 ions traversing thin foils

the discussion is on the following experimental results: The energy distribution of the H+ and D+ fragments resulting from the dissociation of HD+2 molecular ions at energy 1.497 7 MeV has been measured using the Coulomb explosion technique. The spectra were used to determine the binding energy of HD+2 and its structure. There existed differences between the spectral structures for proton and for deuteron.     

Interaction studies of cysteine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cation complexes

The coordination geometries, electronic features, metal ion affinities, entropies, and the energetics of Li⁺, Na⁺, K⁺, Be²⁺, Mg²⁺, and Ca²⁺ metal cations with different possible conformations of cysteine complexes were studied. The complexes were optimized using density functional theory (B3LYP) and second order Moller–Plesset Perturbation (MP2) theory methods using 6‐311 + +G** basis set. The interactions of the metal cations at different nucleophilic sites of cysteine conformations were considered after a careful selection among several binding sites. All the metal cations coordinate with cysteine in a tridentate manner and also the most preferred position for the interaction. It is found that, the overall structural parameters of cysteine are not altered by metal ion substitution, but, the metal ion‐binding site has undergone a noticeable change. All the complexes were characterized by an electrostatic interaction between ligand and metal ions that appears slightly more pronounced for lithium and beryllium metal complexes. The metal ion affinity (MIA) and basis set superposition error (BSSE) corrected interaction energy were also computed for all the complexes. The effect of metal cations on the infrared (IR) stretching vibrational modes of amino N? H bond, side chain thiol group S? H bond, hydroxyl O? H bond, and Carbonyl C?O bond in cysteine molecules have also been studied. The nature of the metal ion‐ligand bond and the coordination properties were examined using natural bond order (NBO) at bond critical point (electron density and their Laplacian of electron density) through Atoms in Molecules (AIM) analyses. Copyright © 2010 John Wiley & Sons, Ltd.     

Y2O2S:Eu3+,Mg2+,Ti4+红色材料的制备和长余辉性能

用高温固相法制备了Y2O2S：Eu^3 ,Mg^2 ,Ti^4 红色长余辉材料,余辉时间达到1h以上,X射线衍射测量表明材料的晶体结构为Y2O2S。发射光谱对应了Eu^3 离子^5DJ(J=0,1,2,3)→^7FJ(J=0,1,2,3,4))的特征发射;激发光谱主峰位于345nm,另外在260,396,468,540nm等处也存在激发峰。对比测量了Y2O2S：Eu^3 ,Mg^2 ,Ti^4 和Y2O2S:Eu^3 的热释发光曲线,Y2O2S:Eu^3 的热释发光曲线可以拟合成3个热释发光峰的叠加：237,226,301K;而Y2O2S：Eu^3 ,Mg^2 ,Ti^4 的热释发光曲线可以拟合成5个热释发光峰的叠加：149,215,262,287,334K,并计算了相应的陷阱能级。Ti^4 是引起较深陷阱能级的主要原因,Mg^2 起电荷补偿的作用。     

Discussion on the dissociation of fast HD^＋2 ions traversing thin foils

the discussion is on the following experimental results:The energy distribution of the H^ and D^ fragments resulting from the dissociation of HD^ 2 molecular ions at energy 1.4977 MeV has been measured using the Coulomb explosion techoique,The spectra were used to determing the binding energy of HD^ 2 and its structure,There existed differenoes between the spectral structures for proton and for deuteron.     

电子与Mg5+碰撞激发的碰撞强度研究

采用多通道R-matrix程序计算了电子与Mg5 离子碰撞激发的碰撞强度.所有的跃迁均限定在主量子数为2的态之间.计算结果与用相对论扭曲波方法得到的结果进行了比较,R-matrix方法所得的结果更好.文中列出了部分光允许跃迁的数据,可以看出,R-matrix方法更适合计算低能碰撞.     

B~(3 ) He碰撞过程中电子捕获几率的计算

利用分子轨道展开方法对B3 离子和He原子的碰撞势能进行了计算并与实验值做了比较,在确认了所使用的参数完全准确可靠的情况下,利用量子力学方程和碰撞参数方法完成了碰撞过程中电子捕获几率的理论计算     

Gas phase interaction of L‐proline with Be2+, Mg2+ and Ca2+ ions: a computational study

Geometry optimisation and metal ion affinities (MIAs) of the binding configurations of Be²⁺, Mg²⁺ and Ca²⁺ to L ‐proline were calculated using the hybrid Density Functional Theory (DFT‐B3LYP) and second order Møllet?Plesset perturbation theory (MP2) methods. Be²⁺ was found to bind preferentially in a charge transfer type arrangement through the carbonyl oxygen (? C?O) and the lone pair of the imino‐group nitrogen atom (? NH? ). On the contrary Mg²⁺ and Ca²⁺ were found to prefer binding in a bi‐dentate manner through the carboxylate group of L ‐proline (OCO) in a zwitterion form. The main types of interactions found to influence the binding preference of M²⁺ ions to L ‐proline were (i) charge transfer in the case of Be²⁺ ions and (ii) electrostatic interactions in the case of Mg²⁺ and Ca²⁺ ions. Inspection of the IR stretching of the N? H and the O? H groups of L ‐proline with M²⁺ ions in a chelating configuration (to both O and N atoms) indicated a considerable shift to higher frequency with decreasing MIA. On the other hand, the MIA for the zwitterion L ‐proline with M²⁺ tracks the reciprocal distance of the M²⁺? OCO bond further confirming that the nature of the bond is mainly electrostatic. Comparison with other molecules containing the carboxylic function is also included in order to gain more insight on the types of interaction of this amino acid with metal ions in general. Copyright © 2007 John Wiley & Sons, Ltd.