Effect of Electron Correlations and Breit Interactions on Ground-State Fine-Structures along the Nitrogen-Like Isoelectronic Sequence

The accurate atomic data of nitrogen and nitrogen-like ions have an importance role in fusion plasma studies and astrophysics studies. The precise calculation of fine-structures is required to obtain such atomic data. Along the whole nitrogen isoelectronic sequence, the contributions of the electron correlations, the Breit interactions and the quantum electrodynamics corrections oi1 the ground-state fine-structures are elucidated. When Z is low, the electron correlations are important, and the Breit interactions, which cannot be neglected cause interesting anomalous fine-structure splittings. When Z is high, the electron correlations are less important, and the Breit interactions are important in addition to spin-orbit interactions for precise calculations.     

Theoretical Study of Interesting Fine-Structure Splittings for 23P0, 1, 2 States along Helium Isoelectronic Sequence

Using the multi-configuration Dirac Fock method including the Breit interactions and QED corrections, we calculate the fine-structure energy levels of the 2^3 Po, 1,2 states along the helium isoelectronic sequence with atomic number up to Z = 36, where LS-coupling is appropriate. Our calculation results agree with the experimental results within about 1%. We elucidate the mechanism of the interesting fine-structure splittings for the 2^3Po,1,2 states along the helium isoelectronic sequence, i.e. the competitions between the spin-orbit interactions and the Breit interactions which represent the relativistic retardation effect of electromagnetic interactions.     

高能离子原子碰撞

本文在Born一阶近似下,建立了一种能够方便计算各种过程的高能原子(或离子)碰撞截面的理论计算方法。对各种碰撞过程,进行了详细的理论分析,并对已有实验结果的H⁺,e,H,H^-四种入射粒子与Na(3s→3p)的碰撞激发过程进行了理论计算。与实验结果的比较是令人满意的。 关键词：     

Theoretical Study of Photoabsorption Spectra near Si 2p Edges of Silanes： to Determine Orientations of Adsorbed Silanes

In the frame work of quantum defect theory, photoabsorption spectra near Si 219 edges of silane have been studied. When silanes are adsorbed on a physical surface and excited by polarized x-ray photons, relative intensities of the spectra will be different from that of free molecules. Such features can be used to determine orientations of adsorbed silanes based on selection rules.     

Synthesis and Crystal Structure of a New 2D O-bridged Copper(Ⅱ) Coordination Polymer Constructed from Sulfonate-derived Schiff Base

A new chain-like coordination polymer, namely, [CuL ]n(1, Na2 L = 2-[(2-hydroxybenzylidene)-amino]-benzenesulfonic acid sodium salt), has been synthesized and characterized by single-crystal X-ray diffraction, IR spectroscopy and elemental analysis. Complex 1 crystallizes in monoclinic system, space group P21/c with a = 9.2296(16), b = 10.4754(18), c = 12.200(2) A, β =102.392(2)°, V = 1152.0(3) A3, C13H9 CuN O4S, Mr = 338.83, Dc = 1.953 g/cm3, Z = 4, F(000) = 684,μ = 2.089 mm-1, the final R = 0.0376 and w R = 0.0956. X-ray diffraction analyses indicate that 1displays a square-pyramidal metal center with NO4 donor sets. The sulfonate-derived Schiff base serves as a common N,O,O′-tridentate and a unique O-bridged ligand connecting the metals.Dinuclear copper complexes serve as secondary building blocks(SBUs) to construct an unusual2 D coordination network. In the crystal, the components form a stable 3D supramolecular architecture by C–H···O interactions and π-stacking.     

新型噻吩并四氢吡啶芳酸醚类化合物的合成及其抗血小板聚集活性

运用生物电子等排及拼合设计原理,设计并合成了14个新型的噻吩并四氢吡啶芳酸醚类化合物(4a~4j和8a~8d),其结构经1H NMR,13C NMR和ESI-MS表征。采用Bron比浊法测定了4a~8d对腺苷二磷酸(ADP)和花生四烯酸(AA)诱导的血小板聚集抑制活性。结果表明:4-【3-{6,7-二氢噻吩并[3,2-c]吡啶-5(4H)-基}丙氧基】-苯甲酸对AA诱导的血小板聚集和4-【3-{6,7-二氢噻吩并[3,2-c]吡啶-5(4H)-基}丙氧基】-3,5-二甲氧基苯甲酸对ADP诱导的血小板聚集均显示出较强的抑制活性,其IC50分别为0.020 mmol·L-1和0.018 mmol·L-1。     

3-芳氧基-1-丙胺类HIV-1 Tat/PCAF BRD抑制剂的合成及生物活性

为了研究HIV-1 Tat/PCAF BRD抑制剂的构效关系, 合成了6个3-芳氧基-1-丙胺类化合物. 以取代的2-硝基苯酚为起始原料, 在常规加热和微波辐射加热下与1,3-二溴丙烷反应合成3-(2-硝基芳氧基)-1-溴丙烷(3), 结果显示, 微波辐射加热比常规加热下的反应速度明显加快, 收率有所提高. 3和邻苯二甲酰亚胺钾进行N-烷基化反应合成了2-[3-(芳氧基)-丙基]二氢异吲哚-1,3-二酮, 再经肼解得到了目标化合物, 所有化合物的结构均经FTIR, ¹H NMR, ¹³C NMR及HRMS确证. ELISA检测法测定了它们体外抑制HIV-1 Tat/PCAF BRD的活性, 并对影响活性的因素进行了讨论.     

激光内爆靶的四分幅X射线阴影成像诊断实验和理论模拟

本文报道X射线阴影成像诊断技术的新发展,以及应用新发展的四分幅X射线阴影成像诊断于激光内爆微球靶动力过程的研究结果。我们的一维Lagrangian流体理论模拟程序(WL程序)成功地模拟出实验结果。诊断实验和理论模拟的密切结合是了解内爆动力学过程的必要途径。 关键词：     

分子超激发态的理论研究:F2分子离子对解离效率谱的标识及强度

在量子数亏损理论框架下,应用多重散射自洽场方法和含时波包演化法研究了F2分子经过超激发态发生离子对解离产生的F-离子产生效率谱.根据我们的计算,可以给出清楚的标识,并且对实验谱的相对强度可以给出初步说明.     

Synthesis and Crystal Structure of a Cadmium（Ⅱ） Coordination Polymer：[Cd_2Cl_4（bpme）]_n·n（2H_2O）

A novel coordination polymer, [Cd2Cl4(bpme)]n·n(H2O) (1, bpme=2,5-bis(be-nzoimidazol-2-yl)pyrazine), has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal of the complex belongs to the triclinic system, space group P , with a=7.0737(9), b=8.7886(11), c=9.4561(12) , α=105.3580(10), β=94.981(2), γ=96.879(2)°, V=558.46(12) 3, Mr=714.97, Z=1, F(000)=346, Dc=2.126 g/cm3, μ=2.412 mm-1, T=296(2) K, S=1.057, R=0.0533 and wR=0.1480. According to the structural analysis, the Cd(Ⅱ) ion adopts a slightly distorted six-coordinated octahedral geometry. The Cd(Ⅱ) atoms are bridged by four Cl atoms along the a direction, forming infinite straight chains which are further constructed to generate 2D network layer structures through the μ4-N bpme ligand in the b direction, and such 2D network layer structures finally form a novel three-dimensional infinite supramolecular framework through weak π-π stacking between two network layers and hydrogen bonds.