NFX(X=-1,0,+1)分子离子基态的结构与势能函数

用密度泛函理论的B3LYP方法,分别以6-311++g(df,3pd),6-311g(3d,3p)和6-311++g(3df,3pd)为基函数对NF分子、NF⁺和NF^-离子基态进行几何优化和频率计算,并进行单点能扫描计算.用最小二乘法拟合得到NF^X(X=-1,0,+1)分子离子基态的Murrell-Sorbie势能函数.利用得到的解析势能函数计算出的NF分子和NF⁺离子基态光谱常数(B_e,α_e,ω_e,ω_eχ_e)与实验值符合很好.首次得到NF^-离子基态的光谱常数(B_e,α_e,ω_e,ω_eχ_e)和力常数(f₂,f₃,f₄),为NF-离子基态的后期研究提供理论参考.     

稳恒磁场下金属电沉积枝晶生长的模拟

采用Monte-Carlo模拟方法,给出用于描述稳恒磁场作用下电沉积枝晶生长的模型.该模型综合考虑了外加磁场B,电解溶液浓度和离子在阴极发生还原反应的几率P_s等因素对电沉积过程的影响,模拟得到与实验结果一致的枝晶生长图形.模拟结果表明:团簇的形状和它们的分形维数都与外加磁场B的强弱,即体现在模型中离子的旋转角速度ω的大小有关;随着磁场强度的增加,沉积团簇会从分形向非分形转变;在相对强的外加磁场作用下,较高离子浓度时的沉积物是非分形的;离子在阴极的反应概率P_s越小,随着磁场强度的增加枝晶生长越易趋向非分形.     

Sr掺杂钙钛矿型氧化物Y1-xSrxCoO3的溶胶-凝胶制备及电阻率温度关系研究

采用溶胶-凝胶方法成功制备了Sr的替代化合物Y_1-xSr_xCoO₃ (x=0, 0.01, 0.05, 0.10, 0.15, 0.20), 系统地研究了20–720 K温度范围内Y_1-xSr_xCoO₃的电阻率温度关系. 研究表明, 随着Sr的替代含量的增加, Y_1-xSr_xCoO₃的电阻率迅速地降低, 这主要是由于载流子浓度的增加引起. 样品x=0和0.01在低于330和260 K的温度范围内, 电阻率与温度之间满足指数关系lnρ∝1/T, 获得导电激活能分别为0.2950和0.1461 eV. 然而, 实验显示lnρ∝1/T关系仅成立于重掺杂样品的高温区; 在低温区莫特定律lnρ∝T^-1/4成立, 且表明重掺杂引入势垒, 导致大量局域态的形成. 根据莫特T^-1/4定律拟合实验数据, 评估了局域态密度N(E_F), 它随着掺杂量的增加而增加. 关键词： 热电材料 溶胶-凝胶 3')" href="#">YCoO₃     

广义Birkhoff系统的Birkhoff对称性与守恒量

研究广义Birkhoff系统的Birkhoff对称性问题,并给出此情形下相应的守恒量.将力学系统的等效Lagrange函数的一个定理推广到广义Birkhoff系统,证明了在一定条件下与两组动力学函数B,R_μ,Λ_μ和B,R_μ,Λ_μ分别给出的广义Birkhoff方程相关联的矩阵Λ 关键词： 广义Birkhoff系统 Birkhoff对称性 守恒量 矩阵迹     

强梯度磁场下金属熔体中析出相晶粒迁移的动力学研究

建立了梯度磁场下金属熔体中晶粒迁移的一般动力学模型，导出了磁场对导电熔体黏度的影响规律，得到了迁移速度的解析解和迁移距离的分析解.导电熔体的有效黏度随磁场强度的平方成线性递增关系.迁移速度达到终极速度的时间为10^-3s数量级.终极速度随着磁场强度的增加而迅速减小，表明强磁场对晶粒迁移有抑制作用.迁移距离和迁移率与磁场分布密切相关.为观察初晶硅的迁移状况，将Al-18wt%Si合金在650℃保温60min后，施加强梯度磁场（B_z=5 T，B_zdB_z/dz=-224T²·m^-1）对熔体作用不同时间并淬火，结果表明，晶粒半径大于等于40μm的初晶硅在120s内大部分完成迁移，与理论计算符合. 关键词： 强梯度磁场 析出相 迁移 刚体动力学     

激发态Li原子和基态Ar原子的相互作用势及低能弹性碰撞

在MRCI+Q/ang-cc-PCVQZ+DK理论基础上对LiAr第一激发态(A²Π)的势能曲线进行了理论计算, 采用HFD(Hartree-Fock dispersion)解析势能函数对得到的势能曲线进行拟合, 并得到了相应的光谱常数, 计算结果与实验值和大部分理论计算值符合得很好. 通过求解核运动的薛定谔方程完整地获得了每个电子态下J=0时的振动能级E_v、转动惯量B_v和6 个离心畸变常数(D_v, H_v, L_v, M_v, N_v, O_v). 然后采用分波法研究了低温及极低温度下激发态Li原子和基态Ar原子沿LiAr相互作用势的弹性碰撞, 在1.0×10^{- 12} –3.45×10^-6 eV碰撞能区内通过数值计算得到了这一弹性碰撞的总截面和各分波截面, 讨论了各分波截面对总截面的影响. 结果表明: 在入射能量低于10^-9 eV时弹性散射的总截面值很大且几乎为一常数, 总弹性截面的形状主要由s分波决定, 但是随着碰撞能量的增加, s分波对总截面的贡献不断减少, 高阶分波对散射截面的贡献逐渐增大.     

AlAs相变及热动力学性质的第一性原理研究

利用基于密度泛函理论的全势能线性糕模轨函法研究了闪锌矿（B3）,NiAs（B8）和岩盐（B1）结构的AlAs的相变、结构性质以及热动力学性质.对B3-B8和B3-B1结构的能量体积曲线做公切线,得到了B3→B8相变压力为5.44 GPa,并预测到B3→B1相变压力为6.46 GPa.同时计算了高压下B8相的结构性质,结果显示当V/V₀≈0.7—1.05时,c/a基本保持恒定（仅有约 0.2%的波动）;当V/V₀≈0.4—0.7,c/a随着V/V₀的减小而近似线性地增大.通过状态方程拟合,得到了AlAs的相对体积V/V₀与压强P的函数关系,B8相的状态方程与实验结果符合很好.最后利用准谐德拜模型得到了AlAs的体弹模量B随压力P的变化关系以及不同压强下热容C_V与温度T的关系. 关键词： 相变 热力学性质 第一性原理     

B2C(1A1)和BC2(2A′)的结构与解析势能函数

采用单双取代的二次组态相互作用方法，分别选用6-311++G(d,p)和6-311G(df,pd)基组，对B₂C和BC₂分子的结构进行了优化，得到这两个分子的基态结构为C_2v和C_s，基态电子状态为¹A₁和²A′，同时还得到了它们的平衡几何结构、离解能、谐振频率和力常数. 关键词： 碳化硼 Murrell-Sorbie函数 谐振频率 势能函数     

不同磁场环境下Heisenberg XXZ自旋链中的热量子失协

本文研究了不同磁场环境下一维Heisenberg XXZ自旋链中两量子比特的热量子失协特性. 在四种不同的磁场环境下: 1) B₁=B₂=0 (无磁场); 2) B₁≠0, B₂=0 (磁场只作用于其中一个量子比特); 3) B₁=B₂ (均匀磁场); 4) B₁=-B₂ (非均匀磁场), 对分别作用在每个量子比特上的磁场B₁和B₂对其量子关联的影响作了详细的讨论, 且数值计算和比较了其量子失协和量子纠缠的异同. 结果显示: 在有限温度下, 量子失协相比于量子纠缠更普遍, 且非均匀磁场相比于均匀磁场对量子失协和量子纠缠更有用, 更有利于量子通讯和量子信息处理过程. 关键词： 量子关联 纠缠 量子失协     

过渡族元素掺杂BaTiO3-Tb1-xDyxFe2-y层状复合材料中的磁电效应

用溶胶-凝胶法制备1.0%mol Mn,Cr,Co掺杂 BaTiO₃(BTO)粉体,在1350℃下烧结成多晶陶瓷样品.X射线衍射和差示扫描量热分析表明,室温下掺杂BaTiO₃具有四方钙钛矿结构;居里点和相变潜热随Cr,Mn,Co掺杂逐渐降低.将掺杂BaTiO₃与Tb_1-xDy_xFe_2-y(TDF)胶合制成双层磁电复合材料,并研究了Cr:BTO-TDF,Mn∶BTO-TDF,Co:BTO-TDF层状复合材料中的磁电效应.实验表明,在340×80 A·m^-1偏置磁场下, Cr:BTO-TDF的横向磁电电压系数达到最大值586 mV·cm^-1·(80 A·m^-1)^-1.在400×80 A·m^-1偏置磁场下,Mn∶BTO-TDF和Co:BTO-TDF的横向磁电电压系数的最大值分别为480 mV·cm^-1·(80 A·m^-1)^-1和445mV·cm^-1·(80 A·m^-1)^-1.研究表明掺杂BaTiO₃-TDF层状复合材料中具有较强的磁电耦合.作为无铅压电材料,掺杂BaTiO₃制备的磁电效应器件颇具应用前景. 关键词： 磁电效应 双层复合材料 3')" href="#">掺杂BaTiO₃ 1-xDy_xFe_2-y')" href="#">Tb_1-xDy_xFe_2-y     

What can we learn from B→DsKπ, Bd→DsKπ and Bd→DsK decays?

We study the nonresonant three-body decays of B⁺→D^(*)−_sK⁺π⁺ and B_d→D_s^(*)−K⁰π⁺. We find that these decays can provide the information on the time-like form factors of D^(*)_sK. We also explicitly investigate B_d→D_s^(*)−K^*+ decays by discriminating the nonresonant contributions with the unknown D^(*)_s wave functions being fixed by the measured mode of B_d→D_s⁻K⁺.     

Non-1/mb power suppressed contributions to inclusive B → Xsll decays

We compute non-perturbative contributions to B → X_sl⁺l⁻ that are not explicitly suppressed by powers of the b-quark mass. They are proportional to and arise from an interference between the free-quark amplitude and high order terms in the matrix element of the four-quark operator s⁻γ^μ(1 − γ₅)cc^−βγ_μ(1 − γ₅)b_β. This correction is found to be small over most of the dalitz plot except near the charm threshold. Unfortunately, the perturbative computation we have performed is invalid near charm threshold and we do not except to see the structure found at lowest order reproduced in the data. We conclude that these non-perturbative contributions do not significantly modify the previous analysis of B → X_sl⁺l⁻.     

Improved constants for the 7820 Å and 7883 Å bands of CO2

High-dispersion spectra of Venus are used to obtain line positions and band constants for the (105)_I and (105)_II bands of CO₂. An improved method of analysis is used to obtain very accurate results. Assuming B″ = 0.390218 and D″ = 13.3 × 10^-8 for the ground state, we find for 7820: ω₀ = 12774.727 cm^-1 ±0.002, B' = 0.374540 ±0.000006, D' = 10.9 × 10^-8 ±0.4, for 7883: ω₀ = 12672.274 cm^-1 ±0.004, B' = 0.375657 ±0.000014, D' = 17.2 × 10^-8 ±1.7,

The values for ω₀ and B' are at least an order of magnitude more accurate than those given by Herzberg and Herzberg in 1953, and the D' values are new.     

Precision flavour physics and supersymmetry

We review the salient features of a comparative study of the profile of the CKM unitarity triangle, and the resulting CP-violating phases , β and γ in B decays, in the standard model and in several variants of the minimal supersymmetric standard model (MSSM), reported recently by us. These theories are characterized by a single phase in the quark flavour mixing matrix and give rise to well-defined contributions in the flavour-changing-neutral-current transitions in K and B decays. We analyse the supersymmetric contributions to the mass differences in the B_d⁰– and B_s⁰– systems, ΔM_d and ΔM_s, respectively, and to the CP-violating quantity || in K decays. Our analysis shows that the predicted ranges of β in the standard model and in MSSM models are very similar. However, precise measurements at B-factories and hadron machines may be able to distinguish these theories in terms of the other two CP-violating phases and γ.     

Magnetic properties of Sm3(Fe, Mo)29NX interstitial nitride

Sm₃(Fe, Mo)₂₉N_x nitride has been synthesized at 823 K for 2.5 h by gas phase reaction under 1 atm of nitrogen. The nitride retains the structure of parent compound. The unit cell volume of the nitride is 4.7% greater than that of the parent compound. Introduction of nitrogen leads to an increase of Curie temperature T_c from 445 K for the parent to 704 K for the nitride, and an increase of saturation magnetization M_s from 135 A m²/kg for the parent to 152 A m²/kg for the nitride at 4.2 K, and from 107 A m²/kg for the parent to 137 A m²/kg for the nitride at 300 K. The nitride exhibits uniaxial anisotropy with an anisotropy field B_a of 20.5 T at 4.2 K and 14.6 T at 300 K.     

Surface effect of magnetization of nanosized magnetic clusters

Based on the Monte Carlo method, magnetizations and spin-wave excitations at the surface, in the core for the clusters with different surface interaction, surface thickness and atom number are studied. It is found that, for the pure cluster, the Bloch T^3/2 law is well satisfied at low temperature (T<0.5T_C), B_s=3B_bulk and B increases drastically with the reducing atom number N; the magnetization and spin-wave excitations at the surfaces coated different exchange interaction are quite different from ones in the core. The simulated results are consistent with experimental facts, and are well discussed by the Bloch exponent law in the approximate crystalline approximation.     

The contribution of Bc mesons to the search for B → τ ντ decays at LEP

We study the contribution of B_c mesons to the search for B → τν_τ decays. We find that at LEP the contributions from B_u and B_c mesons can be comparable. This observation can have a relevant impact on the extraction of constraints on new physics (such as charged-Higgs contributions) from current LEP limits on B → τν final states. Inclusion of the B_c contribution can reduce the current L3 limit on tan β/M_H from 0.38 GeV⁻¹ (90% CL) down to 0.27 GeV⁻¹ (90% CL).     

Simulations of migration, fragmentation and coalescence of non-wetting fluids in porous media

A model based on invasion percolation was used to simulate the migration on a non-wetting fluid through a porous medium filled with an immiscible wetting fluid under the influence of a gradient such as that provided by gravity. The migrating fluid clusters undergo both fragmentation and coalescence. The fragment size distribution obtained from two-dimensional simulations in which the gradient g is slowly increased from 0 can be represented by the scaling form N_s(g)s^-2ƒ(s|g|^-z where z=1+(D−1)ν(ν+1). Here D is the fractal dimensionality of invasion percolation, with trapping, and ν is the ordinary percolation correlation length exponent.     

Molecular parameters describing intermolecular interactions in the electrooptical Kerr effect

Electrooptical Kerr effect has been studied in binary solutions of a dipolar liquid (-picoline, β-picoline) in a non-dipolar solvent (benzene, p-xylene) and 1,4-dioxane in the full range of concentrations of the dipolar component (0 ≤ f₂ ≤ 1). The experimental Kerr constant K_s of the solutions, refraction index n_s, density ρ_s and the dielectric constant ε_s have been measured and used for the calculation of the molar Kerr constants K_S^M within the Onsager local field model. Analysis of changes in the molar Kerr constants as a function of the solute concentration by fits of theoretical functions to the experimental ones has permitted a determination of the parameters characterizing intermolecular interactions in binary solutions.     

Understanding DsJ(2317)

We analyze the hadronic and radiative decay modes of the recently observed D_sJ(2317) meson, in the hypothesis that it can be identified with the scalar state of spectrum (D_s0). The method is based on heavy quark symmetries and vector meson dominance ansatz. We find that the hadronic isospin violating mode D_s0→D_sπ⁰ is enhanced with respect to the radiative mode D_s0→D_s^*γ. The estimated width of the meson is Γ(D_s0)7 keV.