Relativistic multichannel treatment of autoionization Rydberg series of 4s^2nf（n=4- 23）J^π -（7/2）° for scandium

Based on relativistic multichannel theory, this paper calculates the energy levels of autoionization Rydberg series 4s^2nf（n=4- 23）J^π -（7/2）° of scandium at different levels of approximation within the framework of multichannel quantum defect theory. The present results show that the dipole polarizations play an important role. Considering the dynamical dipole polarization effects, this paper finds that the difference between calculated and experimental quantum defects for the 4s^2nf（n=4- 23）J^π -（7/2）° series is generally about 0.01- 0.03. Furthermore, the reason that 4s^216f is obscured in experimental spectra is suggested to be the interaction with the neighbouring resonance state converged to 3d^2（^1G4） of Sc^＋.     

Excited states of 96Nb from the 96Zr(p,nγ)96Nb reaction

The γ-ray spectra of the ⁹⁶Zi(p, nγ)⁹⁶Nb reaction have been measured with Ge(Li) detectors at different bombarding proton energies between 1.3 and 5.1 MeV. γγ coincidences were observed at E_p = 4.7 and 5.0 MeV. On the basis of experimental results a level scheme of ⁹⁶Nb was deduced, and γ-threshold energies and γ-branching ratios were determined. Computed Hauser-Feshbach (p, n′) cross sections have been compared with experimental data obtained from the γ-ray measurements, and level spins and parities have been determined. The energies of ⁹⁶Nb levels were calculated on the basis of the parabolic rule, derived from the cluster-vibration model. The Racah multipole decomposition method was used also for the theoretical interpretation of several ⁹⁶Nb multiplet states.     

Investigation of the reaction 2H(n,np) at θn = 0°

The differential cross section of the ²H(n, np) reaction was measured at θ_n = 0°. Because of the applied special geometry the experimental data extend over a large fraction of the phase space, including several final state interaction regions as well as regions far from the dominance of quasi-two-body processes. The experiment was analysed with an exact three-body calculation using s-wave separable potentials (CEE). The analysis of the n-n and n-p final state interaction peaks gave a_nn = ?16.3 ± 1.6 fm for the n-n ¹S₀ scattering length and r_nn = 3.15 ± 0.7 fm for the effective range. Remarkable deviations from the calculated cross sections-were found in regions where no strong final state interaction was present.     

The 51V(p,n)51Cr reaction at Ep = 160 MeV

The ⁵¹V(p, n)⁵¹Cr reaction has been studied at E_p = 160 MeV using the Indiana University beam-swinger facility. Data have been obtained at several angles up to θ_L = 20°. The 0° spectrum is used to obtain a ΔL = 0 response function from which Gamow-Teller strength is derived. A shell-model calculation of the GT strength distribution is presented and compared with the experimental results. The M1 strength is also calculated and compared with available results from (e, e') and (p, p') experiments. A comparison is made with other N = 28 nuclei. Effects of a truncated shell-model space are presented.     

硼注入砷化镓的电子阻止本领

由文献上R_p的实验数据,用相对校正法和我们编制的LSS方程数值求解程序,算得B⁺→GaAs的电子阻止本领为NS_e(E)=12.4E^0.605,以及B⁺→GaAs的射程统计参数R_p,△R_p和R⊥。 关键词：     

[Ru(MeIm)4L]2+ (L=iip, tip, 2ntz)的电子结构、DNA-键合、构效关系及光谱特征

采用密度泛函的方法,结合导体极化连续模型研究了水溶性二价钌-甲基咪唑类配合物[Ru(MeIm)₄iip]²⁺ (1)、[Ru(MeIm)₄tip]²⁺(2)和[Ru(MeIm)₄2ntz]²⁺ (3)的电子结构、DNA的键合倾向及构效关系．在水溶液中几何优化的基础上分析了配合物的电子结构特征,并合理解释了配合物与DNA的键合倾向．计算结果表明,在主配体上用噻吩代替咪唑取代基可以有效提高配合物与DNA的键合力;同时,在主配体的骨架上引入强电负性的N原子及NO₂基团可以明显降低配合物最低未占据分子轨道能量及前沿分子轨道能量差．基于以上计算结果,预测所设计的配合物3具有最大的DNA键合力常数．另外,详细分析了配合物1、2的构效关系及抗肿瘤作用机理,并预测了配合物3的抗肿瘤活性．最后,用含时密度泛函方法对配合物的电子吸收光谱进行了计算和模拟,并与实验结果进行了对比分析.     

Yb3+掺杂KY(WO4)2激光晶体生长、结构与光谱分析

采用顶部籽晶提拉法(TSSG)生长出Yb:KY(WO₄)₂(Yb:KYW)激光晶体.对预烧后的原料及晶体进行了XRD分析，结果表明，分别在920℃和600℃预烧8h后的熔质和助熔剂基本上形成一相，抑止了实验中的挥发问题；所生长的晶体为β-Yb:KYW，计算其晶格常数为a=1.063nm，b=1.034nm，c=0.755nm，β=130.75°.测得不同厚度样品的吸收光谱，结果表明样品在933nm和981nm有较强的吸收峰，计算出主峰981nm的吸收截面σ关键词： Yb:KYW TSSG法 晶体结构 光谱参数     

The (d, 6Li) reaction on 12C, 16O, 24Mg, 40Ca and 58Ni at 54.25 MeV

The (d, ⁶Li) reaction was studied at E_d = 54.25 MeV on the target nuclei ¹²C, ¹⁶O, ²⁴Mg, ⁴⁰Ca and ⁵⁸Ni. The data were analyzed with finite-range DWBA calculations. The absolute values of the α-cluster spectroscopic factors and the target mass dependence of the relative S_α were in agreement with those in the (p, pα) reaction at E_p = 100 and 157 MeV. The theoretical calculations of the relative S_α were in better agreement with the experimental data at higher energy than at the lower energies.     

3Cu(IO3)2·2H2O晶体的电子结构研究

本文测定了3Cu(IO₃)₂·2H₂O球晶的电子吸收光谱,吸收峰位于9140cm^-1和15250cm^-1。首次观察到了高达6110cm^-1的低对称晶场分裂。吸收曲线经Gauss分解可得到八个Gauss型吸收峰,分别位于8590,10690,10870,12190,13500,14510,15330和16500cm^-1。测量其EPR谱可得g=2.141±0 关键词：     

Coherent Stokes and anti-Stokes Raman spectra of the ν1 (A1) and ν2 (E) bands of SF6 and UF6

Coherent Stokes and anti-Stokes Raman scattering are used to study the ν₁ and ν₂ spectral band profiles of UF₆ and SF₆. Most of the observed SF₆ “hot” bands are assigned, leading to evaluations of the anharmonicity constants X_ij: X₁₂ = ?(2.80 ± 0.30) cm^?1, X₁₄ = ?(1.00 ± 0.15) cm^?1, X₁₅ = ?(1.00 ± 0.15) cm^?1. For UF₆, a tentative assignment of the “hot” bands is made: X₁₂ = ?(1.80 ± 0.30) cm^?1, X₁₃ = ?(1.60 ± 0.30) cm^?1, X₁₄ = ?(0.20 ± 0.10) cm^?1, X₁₅ = ?(0.25 ± 0.10) cm^?1, and X₁₆ = ?(0.10 ± 0.05) cm^?1. Parameters such as the vibration-rotation coupling constants are determined. For SF₆: α = (7 ± 2) × 10^?5 cm^?1 for the ν₂ band and α = ?(1.02 ± 0.01) 10^?4 cm^?1 for the ν₁ band. The calculated spectral profiles of the coherent Stokes or anti-Stokes spectra, which are in good agreement with experimental results, give values for the resonant and nonresonant parts of the susceptibility in both molecules. They also show, in some cases, the influence of neighboring combination bands.     

Analysis of the optical spectrum of Ho3+ in LiYF4

The energy levels for Ho³⁺ in single crystal LiYF₄ from 0–21,300 cm^?1 have been determined from polarized absorption and fluorescence spectra using crystals at temperatures between 4 and 300°K. Energy level assignments were made initially by comparing the crystal spectra with energy levels calculated by using crystal field parameters interpolated from previously reported analyses of Nd³⁺, Er³⁺ and Tm³⁺ in LiYF₄. The energy level scheme identifies energy levels in the 10 lowest J-multiplets and gives calculated energies for the next six higher J-multiplets. The crystal field parameters were varied to obtain a best fit between experimental and theoretical energies, and the final values B₂₀ = 410, B₄₀ = ? 615, B₄₄ = 819, B₆₀ = ? 27.9 and B₆₄ = 677 ± i32.8 cm^?1 give an r.m.s. fit of 2.78 cm^?1. The calculations were made by diagonalizing the crystal field Hamiltonian, H_x = Σ_kmB_kmC_km, in the space of ten lowest J-multiplets spanned by intermediate coupled free-ion wavefunctions calculated using the free-ion parameters of Carnall et al. for Ho in aqueous solution. The calculated g_∥ for the Γ_3.4 ground state of 13.63 compares favorably with a previously reported value of 13.3 ± 0.1.     

LiFePO4在不同pH值水溶液中电化学性能表现及其衰减机理

LiFePO₄在含Li⁺水溶液中的电化学性能稳定性与水溶液的pH值密切相关,当溶液的pH值达到11后LiFePO₄在充放电循环过程中的容量衰减十分明显. 通过循环伏安测试、交流阻抗测试、电极充放电性能测试、非原位X射线衍射测试以及化学分析的方式对其容量衰减机理进行了研究. 结果表明LiFePO₄在pH=7的LiNO₃水溶液中具有相对最高的电化学稳定性,但是LiFePO₄材料在水溶液中较之其在有机电解液中依然会有较差的电化学性能表现. 认为LiFePO₄在水介质中的容量衰减现象归因于其在持续充放电过程中的Li、Fe、P溶解,同时电极表面也会附着一层沉淀物. 这些最终导致了材料晶体结构的破坏、电极极化的增大以及电极容量的衰减.     

The crystal structures of the ion conductors (NH+4)Zr2(PO4)3and (H3O+)Zr2(PO4)3

The crystal structures of (NH⁺₄)Zr₂(PO₄)₃ and (H₃O⁺)Zr₂(PO₄)₃ have been determined from neutron time-of-flight powder diffraction data obtained at 15 K. Both compounds are rhombohedral, $\text{R}\text{3}\text{c}$, with cell parameters a=8.7088(1) and c=24.2197(4) Å for the ammonium compound and a=8.7528(2), c=23.6833(11) Å for the hydronium compound. In both cases the ions are completely localized in the type I cavities and hydrogen bonded to lattice oxygens. The measured unit cell parameters are relatively large for this class of compounds but the entrance ways into the cavities are still too small to allow for unrestricted movement of the ions. Thus the low conductivity of the hydronium ion is related to this and other structural features.     

Magnetocaloric features of complex molecular magnets: The (Cr7Ni)2Cu molecular magnet and beyond

We study the new kind of systems represented by the Cr₇Ni-M-Cr₇Ni (M=Cu⁺²) molecule, which is a promising molecular achievement from the perspective of molecular electronics. By using an effective quantum Hamiltonian, an exact calculation of the magnetic specific heat C_Mag and the magnetocaloric features, namely, the adiabatic change of the entropy ΔS_Mag and temperature ΔT_ad, respectively, are developed. A systematic simulation of the magnetocaloric properties is generated by modifying the effective exchange couplings into the molecular system. Extended discussion of calculated magnetocaloric features and its possible realization by experimental methods, are performed. In addition, comparisons with an exact numerical result and with a Van Vleck transformation, which has important application in similar micromagnetic structures with no exact analytical solution and larger Hilbert space, are presented. Moreover, an expression for the entangling-excitation frequencies of these systems is given as first application of our simplified solution to the effective molecular Hamiltonian.     

Al Ⅱ1P10序列能级结构的多通道量子亏损理论分析

本文利用多通道量子亏损理论(MQDT),分析了Al Ⅱ受干扰序列¹P₁⁰的能级结构。分析表明,主序列3snp ¹P₁⁰受到了来自双激发态3p4s ¹P₁⁰的强烈干扰。这种相互作用使3p4s¹P₁⁰分布到整个3snp¹P₁⁰之中,而不再对应于一条单独的谱线。利用拟合能级实验数据所得的MQDT参数,计算了序列3snp¹P₁⁰中n≤50的能级。对于已测得的能级,计算结果与实验值符合得很好。 关键词：     

磁共振法研究(Fe1-xCox)84Zr3.5Nb 3.5B8Cu1纳米晶薄带的磁各向异性

铁磁共振（FMR）实验研究(Fe_1-xCo_x)₈₄Zr_{3.5 Nb3.5B8Cu1（x=0.0,0.2,0.4,0.6, 0.8）合金薄 带的各向异性，易轴在薄带的横向方向,同等宽度样品 的各向异性常数K′随Co掺杂量的增加而减小, K′值在4.67×10^-5　J/m（x=0. 0）到 2.54×10^-5　J 关键词： 铁磁共振 各向异性常数 低场非共振信号 磁化过程}     

Investigation of the HFS in the 6s6p1P1 state of 173Yb(I) LC and AC spectroscopy

The hfs of the 6¹P₁ state of ¹⁷³Yb has been investigated by level-crossing and anticrossing spectroscopy. From an optimal fit of experimental and calculated signal curves we get the hfs coupling constants: A = 58.45(80) MHz, B = 589.6(13.0) MHz.     

Cation inter-diffusion between LaMnO3 and LaCoO3 materials

Cation inter-diffusion between polycrystalline LaMnO₃ and LaCoO₃ pellets has been studied at 1373-1673 K in air by electron microprobe analysis. Inter-diffusion coefficients were evaluated by the Boltzman-Matano method from Mn³⁺ to Co³⁺ concentration profiles. The cation inter-diffusion is thermally activated and follows Arrhenius behaviour. The activation energies have been calculated and the mechanism for the B-site cation diffusion in La(Mn,Co)O₃ solid solution suggested. Cation diffusion coefficients in the end members LaMnO₃ and LaCoO₃ were estimated. Cation mobility in LaMnO₃ is higher than in LaCoO₃. It is suggested that higher cation diffusion in LaMnO₃ is due to the specific defect chemistry of this material, caused by the relative stability of manganese in a higher oxidation state (Mn⁴⁺). The results are compared to previous reports on cation diffusion in perovskite oxides.     

Microscopic analysis of the 12C(α, γ)16O reaction

Electric transition probabilities in the ¹⁶O spectrum, and the ¹²C(α, γ_o,3¹⁶O capture cross sections are calculated with antisymmetric wave functions by the generator coordinate method. The influence of bound states on radiative capture is shown to be automatically included in the model. The reduced α-widths of the ¹⁶O bound states are discussed, and compared with previous theoretical and experimental estimates. The microscopic E2 capture cross sections to the O⁺₁ and 2₁⁺ states yield an astrophysical S-factor of 0.09 MeV · b at 0.3 MeV. An attempt to treat the El multipolarity by relaxing the long-wavelength approximation leads to a large underestimation of the γ-widths. Adopting the experimental γ- width and the theoretical reduced α-width of the 1₁^? state provides s_E1 = 0.30 MeV · b at 0.3 MeV.     

The interacting states (030), (110), and (011) of H216O

A fit of 382 rotational levels of the three vibrational states (030), (110), and (011) of H₂¹⁶O has been performed using 51 effective constants. The Fermi-type interaction between (030) and (110) and the Coriolis-type interaction between (110) and (011) as well as between (030) and (011) are taken into account. The part of the Hamiltonian which is diagonal in the vibrational quantum numbers is a Watson-type Hamiltonian. Considering the wide spread of J and K_a values, the general agreement between experimental and calculated levels is satisfactory. A comparison with the results relative to the states (020), (100), and (001) is given.