稠苯芳杂环及其烷基质子化学位移的计算

本文提出了予测稠苯芳杂环及其烷基链上质子化学位移的计算方法。 将稠苯芳杂环化合物用凯库勒式表示,计算式为为需考虑的苯环内的乙烯基效应。σ_mi,ci为各苯环的环流效应。σ_1,Hc为各芳杂环的屏蔽效应,对杂环上质子它就是该单独芳杂环上相应质子的δ值,对苯环上质子要将它分解为各结构因素的效应,即:σ_1,He=(1/2)^d-1δ_x=y(或σ_z)+σ_c-c·σ_m,H. σ_x-y与σ_z为杂原子或其基团的屏蔽效应,σ_c=c为存在于芳杂环中的乙烯基的效应,σ_m,Hc为芳杂环的环流效应,d为对不同质子所考虑的键数。有取代基时需考虑取代基的效应。计算环上烷基质子的公式为:δ=σ_p,CH3+ασ_c,CH3+βσ_t,CH3+σ_l,G σ_l,G为稠苯芳杂环基的某级效应。     

1-forms over the moduli space of irreducible connections defined by the spectrum of Dirac operators

Let (P) be the moduli space of irreducible connections of a G-principal bundle P over a closed Riemannian spin manifold M. Let D_A be the Dirac operator of M coupled to a connection A of P and f a smooth function on M. We consider a smooth variation A(u) of A with tangent vector ω and denote T_ω:= (D_A(u)−f) (u=0. The coefficients of the asymptotic expansion of trace (T_ω · e^-t(D_A−f)2) near t=0 define 1-forms a^(k)_f, K=0, 1, 2, … on (P). In this paper we calculate aa⁽⁰⁾_f, a⁽¹⁾_f, a⁽²⁾_f and study some of their properties. For instance using the 1-form a⁽²⁾_f for suitable functions f we obtain a foliation of codimension 5 of the space of G-instantons of S⁴.     

核磁共振碳谱研究:烷烃化学位移和(CSS)与分子路径指数矢量(VPM)

系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系(QSSR).本文研究了一组十元素分子路径指数矢量VPM,并发现它与烷烃化学位移和CCS有良好线性相关性.采用多元线性回归进行准确估计与预测,结果优良.     

Reduced s-d model with antiferromagnetically coupled impurity spins

An antiferromagnetic equivalent-neighbour Heisenberg interaction H_i between impurity spins is added to the reduced s-d Hamiltonian H_r previously introduced by simplifying the Kondo s-d exchange Hamiltonian H_K. Asymptotic mean-field theory is developed for H_r + H_i, in the presence and absence of external magnetic field, and applied to (La_1−xCe_x)Al₂ alloys. Specific heat c_i(T) and zero-field susceptibility χ_i(0,T) curves for (La_1−xCe_x)Al₂ are depicted. The coupling constants of H_r + H_i and conduction bandwidth are adjusted so that T_c temperatures for x = 0.2, 0.1 are equal to the experimental values. c_i(T) exhibits a jump at T_c and is decreasing for T < T_c. χ_i(0,T) has a first order pole at T_c which corresponds to the maximum of experimental susceptibility and χ_i(0,0) > 0. These results improve those obtained earlier on the grounds of H_r theory.     

反向衬底偏压下纳米N沟道金属氧化物半导体场效应晶体管中栅调制界面产生电流特性研究

研究了反向衬底偏压V_B下纳米N沟道金属氧化物半导体场效应晶体管中栅调制界面产生(GMG)电流I_GMG特性, 发现I_GMG曲线的上升沿与下降沿随着|V_B|的增大向右漂移. 基于实验和理论模型分析, 得出了V_B与这种漂移之间的物理作用机制, 漂移现象的产生归因于衬底偏压V_B 调节了表面电势φ_s在栅电压V_G 中的占有比重: |V_B|增大时相同V_G下φ_s会变小, φ_s 的变化继而引发上升沿产生率因子g_r减小以及下降沿产生率因子g_f增大. 进一步发现I_GMG 上升沿与下降沿的最大跨导G_MR, G_MF 在对数坐标系下与V_B成线性关系, 并且随着|V_B|增加而增大. 由于漏电压V_D在I_GMG 上升沿与下降沿中的作用不同, 三种V_D下G_MR-V_B曲线重合而G_MF-V_B曲线则产生差异. 增大V_D 会增强g_f 随V_G的变化, 因此使得给定V_B 下的G_MF变大. 同时这却导致了更大V_D下G_MF-V_B 曲线变化的趋势减缓, 随着V_D从0.2 V变为0.6 V, 曲线的斜率s从0.09减小到0.03. 关键词： 产生电流 表面势 衬底偏压 N沟道金属氧化物半导体场效应晶体管     

Phase formation and magnetic properties of Nd2Fe14B-type Nd16Co76B8−xCx alloys and their hydrides

An attempt is made to synthesize Nd₂Co₁₄C compound by mechanical alloying Nd₁₆Co₇₆B_8−xC_x (0x8) alloys and subsequent annealing. Phase formation and magnetic properties of Nd₂Fe₁₄B-type Nd₁₆Co₇₆B_8−xC_x alloys and their hydrides are investigated. The Nd₂Co₁₄(B,C) phase with Nd₂Fe₁₄B-type structure is formed for Nd₁₆Co₇₆B_8−xC_x (0x7) alloys, while NdCo₇C_δ phase with TbCu₇-type structure is observed in Nd₁₆Co₇₆C₈ alloy. The lattice parameter c of the Nd₂Co₁₄(B,C) phase decreases with increasing the carbon content. A limit volume of the unit cell to form the Nd₂Fe₁₄B-type structure is estimated to be 0.870 nm³. The spin-reorientation temperature T_SR increases with increasing the carbon content, due to an enhancement of magnetocrystalline anisotropy caused by carbon substitution for boron. After hydrogenation, the lattice expansion is observed for Nd₁₆Co₇₆B_8−xC_x (0x7) alloys. The spin-reorientation temperature of Nd₁₆Co₇₆B_8−xC_xH_y (0x7) is much lower than that of the host alloys. Some structural and magnetic properties of hypothetic Nd₂Co₁₄C and Nd₂Co₁₄CH_y compounds are estimated by extrapolation.     

Interrelations of discrete Painlevé equations through limiting procedures

We study the discrete Painlevé equations associated to the affine Weyl group which can be obtained by the implementation of a special limits of -associated equations. This study is motivated by the existence of two -associated discrete both having a double ternary dependence in their coefficients and which have not been related before. We show here that two equations correspond to two different limits of a -associated discrete Painlevé equation. Applying the same limiting procedures to other -associated equations we obtained several -related equations most of which have not been previously derived.     

Normal-state resistivity of superconducting Bi1.95Sr1.65La0.4CuO6+δ single crystals

The anisotropy of the normal-state resistivity of a number of superconducting Bi_1.95Sr_1.65La_0.4CuO_6+δ single crystals has been measured by using both a six- and a four-terminal technique. We find that the ab-plane resistivity _ab in general increases almost linearly with temperature (d_ab/dT> 0). the temperature variation of the c-axis resistivity _c, however, is strongly sample dependent. Both metallic-like (d_c/dT> 0) and mixed temperature dependences of _c, including d_c/dT < 0 are observed. The mixed _c(T) data can be well described by fitting to _c(T) = A + BT + C/T, indicating that the temperature dependence of _c(T) is the result of a competition between metallic and non-metallic terms. The temperature T_min at which _c reaches a minimum increases with increasing d_ab/dT, suggesting that the metallic term of _c arises from misaligned Cu---O planes. This is confirmed by an electron-microscope (HRTEM) analysis of the samples. The anisotropy ratio _c/_ab is of the order of 10³ but increases monotonically with decreasing temperature, indicating differences in the scattering processes parallel and perpendicular to the Cu---O plane.     

Structural phase transitions at clean and metal-covered Si(111) surfaces investigated by RHEED spot analysis

Structural phase transitions between various kinds of superlattice structures formed on a Si(111) surface have been investigated by spot analysis of reflection high-energy electron diffraction (RHEED). Reversible transitions induced by temperature changes and irreversible ones induced by metal depositions were observed. Detailed discussions on the dynamics of the phase transitions are made by quantitative analyses of integrated spot intensity and profile. For a phase transition of 7′7  1′1 structures on a clean Si(111) surface, a hysteresis with temperature difference of 5°C. between in heating and cooling processes was found in the spot intensity change, indicating a first-order transition. Hysteresis was hardly recognized, on the other hand, for transitions of Au-induced superstructures (5×2-Au or ×-Au)  1×1-Au. The spot profiles were found to be broadened during the transition of Si(111)-×-Au  1×1-Au, which was a signature of a continuous transition, while the profiles remained unchanged during the transitions of the 7×7  1×1 and 5×2-Au  1×1-Au phases. Structural conversions induced by In adsorption on the Si(111) surface kept at constant temperatures were also analyzed. The conversions at room temperature were totally dependent on the initial substrate surface structures; the 7×7 surface did not show any structural conversion with In adsorption, while the ×-In surface successively converted to a 2×2 and a × phase with coverage increase. The structural transitions at elevated temperatures were sensitively dependent on the temperatures. Sequences of transitions among the 7×7, 4×1, ×, 1×, and ×4 were quantitatively revealed as changes in RHEED spot intensity.     

Anomalous Isotopic Frequency Ratio of the Stretching (N+H) Vibrations in Ion Pairs

Abstract

Earlier, when investigating H-complexes of the RO-H…BR₁ type in solutions ^1–3 and crystalline state ⁴, the isotopic shift for frequencies of the stretching vibrations (OH) at substitution of H for D was shown to systematically decrease with increased strength of the H-bond. In strong H-complexes, the (OH) and (OD) bands in the i.r. spectra have a complex structure: depending on the strength of the H-complex in a wide range of frequencies (3000–1000 cm^?1), several submaxima caused by a Fermi-resonance interaction of the fundamental tone of (OH) with combinations and overtones in the bending vibrations of R-O-H were observed ^1–5. Hence, the frequencies and intensities of the (OH) and (OD) bands in strong H-complexes should be considered as corresponding to the gravity centre (°) and overall intensity (A°) of all the     

Mechanical,elastic, anisotropy,and electronic properties of monoclinic phase of m-Si_xGe_(3-x)N_4

The structural,mechanical,elastic anisotropic,and electronic properties of the monoclinic phase of m-Si_3N_4,mSi_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4are systematically investigated in this work.The calculated results of lattice parameters,elastic constants and elastic moduli of m-Si_3N_4and m-Ge_3N_4are in good agreement with previous theoretical results.Using the Voigt–Reuss–Hill method,elastic properties such as bulk modulus B and shear modulus G are investigated.The calculated ratio of B/G and Poisson’s ratio v show that only m-SiGe_2N_4should belong to a ductile material in nature.In addition,m-SiGe_2N_4possesses the largest anisotropic shear modulus,Young’s modulus,Poisson’s ratio,and percentage of elastic anisotropies for bulk modulus ABand shear modulus AG,and universal anisotropic index AUamong m-Si_xGe_(3-x)N_4(x=0,1,2,3.)The results of electronic band gap reveal that m-Si_3N_4,m-Si_2GeN_4,m-SiGe_2N_4,and m-Ge_3N_4 are all direct and wide band gap semiconducting materials.     

计算自旋-s算子幺正演化矩阵ds(t)的新方法及其应用

提出了一种严格求解任意自旋-s算子幺正演化矩阵的方法,该方法不同于群论的方法和直接计算的方法,是一种间接的算法.方法的核心是利用两个系统表示的等价性：即自旋-s算子Hamiltonian量H_s=S_x与Heisenberg XX开链带相互作用J_n=n(N-n)的Hamiltonian量的等价性,由于存在这种等价性,自旋-s算子幺正演化矩阵的计算可通过Heisenberg XX开链中态的演化来实现.采用该方法计算了s=3/2,s=2和s=5/2时对应的幺正演化矩阵.由于初始态|sm〉在算子e^-itS_x下的演化实质上相当于对态|sm〉进行一个绕x轴转角为β＝t的转动,演化矩阵元d^s_m'm(t)=〈sm′|e^-itS_x|sm〉就是转动后的态e^-itS_x|sm〉在|sm′〉态上的投影值,所以在t＝π时刻的演化矩阵刚好对应Heisenberg XX开链上量子态的理想传输. 关键词： s算子')" href="#">自旋-s算子 幺正演化矩阵 量子态传输     

Universal enveloping algebra and differential calculi on inhomogeneous orthogonal q-groups

We review the construction of the multiparametric quantum group ISO_q,r(N) as a projection from SO_q,r (N + 2) and show that it is a bicovariant bimodule over SO_q,r(N). The universal enveloping algebra U_q,r(iso(N)), characterized as the Hopf algebra of regular functionals on ISO_q,r(N), is found as a Hopf subalgebra of U_q,r(so(N + 2)) and is shown to be a bicovariant bimodule over U_q,r(so(N)).

An R-matrix formulation of U_q,r(iso(N)) is given and we prove the pairing U_q,r(iso(N)) — ISO_q,r(N)). We analyze the subspaces of U_q,r(iso(N)) that define bicovariant differential calculi on ISO_q,r(N).     

Natural embedding of group in NMR spin algebras

NMR aspects of finite group natural-embeddings in higher n-fold spin algebras over Hilbert space are considered in the context of icosahedral cage clusters associated with specific ¹¹B borohydride, -deuteride anions for which n = 12. The focus of the discussion is on the abstract and physical models derived from permutation modules in the form of λ ├ n partitions over , where . Hence, the related Kostka expansion coefficients from the pure abstract spin space of mapping and other -combinatorial aspects, including the nature of inner tensor products arising in the high-n limit, are especially pertinent. Further insight into spin cluster NMR problems is provided by studies of -induced algebras derived from the [λ_SA] self-associated irreps. Motivation for the work comes from its potential physical applications for higher-n bi-cluster NMR problems, e.g., in spin dynamics. The representational properties derived are essential in understanding the structure of Liouville space for both SU(2) and higher spin SU(m) clusters. The Hilbert space aspects presented here impact strongly on the somewhat neglected question of the nature of subduction, i.e., involving a finite group naturally embedded in a higher group, within an implicit dual Racah symmetry chain. The essential mappings presented here include both the λ module-onto-{[λ′]} set and the aspects, where the Kostka integers of the former arise naturally in the realization of λ module mappings over .     

Generalized Solvable Structures and First Integrals for ODEs Admitting an Symmetry Algebra

The notion of solvable structure is generalized in order to exploit the presence of an algebra of symmetries for a kth-order ordinary differential equation with k > 3. In this setting, the knowledge of a generalized solvable structure for allows us to reduce to a family of second-order linear ordinary differential equations depending on k ? 3 parameters. Examples of explicit integration of fourth and fifth order equations are provided in order to illustrate the procedure.     

Electrical transport and superconductivity in the Al2O3-Bi2Sr1.8Ca1.2Cu2Oy and MgO-Bi2Sr1.8Ca1.2Cu2Oy composites

We have measured the resistivities of Al₂O₃-Bi₂Sr_1.8Ca_1.2Cu₂O_y and MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y composites with the nominal Bi₂Sr_1.8Ca_1.2Cu₂O_y volume fraction, ₂₂₁₂, ranging from 0.15 to 1.00. For the Al₂O₃-Bi₂Sr_1.8Ca_1.2Cu ₂O_y composites, we find for the samples with ₂₂₁₂≥0.6 that the superconducting transition temperature, T_c, is not disturbed by the addition of Al₂O₃. For ₂₂₁₂<0.3, no zero-resistivity state is observed. For the MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y composites, T_c is barely disturbed for the samples with ρ₂₂₁₂≥0.7. No superconducting state is observed for the samples with ρ₂₂₁₂<0.35. The variation of (300 K) with ρ₂₂₁₂ indicates a three-dimensional percolating Bi-Sr-Ca-Cu-O matrix occurring at ρ₂₂₁₂≈0.19 and ≈0.15 in Al₂O₃-Bi₂Sr_1.8Ca_1.2 Cu₂O_y and MgO-Bi₂Sr_1.8Ca_1.2Cu₂O_y, respectively. Both resistivity and magnetization measurements suggest that the reactions of Bi₂Sr_1.8Ca_1.2Cu₂O_y with MgO are weaker than with Al₂O₃.     

ErP5O14非晶玻璃的红外量子剪裁

研究了Er_1.0P₅O₁₄铒非晶玻璃的红外量子剪裁现象. 从吸收谱和激发光谱的计算比较中肯定了Er_1.0P₅O₁₄非晶 玻璃的1537.0 nm红外荧光为多光子量子剪裁荧光. 从Er_1.0P₅O₁₄非晶玻璃的可见和红外荧光发射光谱中发现激发²H_11/2, ⁴G_11/2和⁴G_9/2能级所导致的⁴I_13/2→⁴I_15/2量子剪裁红外荧光很强;基于自发辐射速率、无辐射弛豫速率和能量传递速率等参数的计算,对其量子剪裁机理进行了分析.发现起源于基态的强下转换能量传递{²H_11/2→⁴I_9/2,⁴I_15/2→⁴I_13/2},{⁴G_11/2→⁴I_13/2, ⁴I_15/2→²H_11/2},{⁴G_9/2→⁴F_7/2,⁴I_15/2→⁴I_13/2}和{⁴G_9/2→⁴I_13/2, ⁴I_15/2→²H_11/2}是导致Er_1.0P₅O₁₄非晶玻璃具有强的三光子和四光子量子剪裁红外荧光的原因.研究结果对改善太阳能电池效率有一定意义.     

Magnetic hysteresis of the magnetoresistance and the critical current density in polycrystalline YBa2Cu3O7−δ–Ag superconductors

A systematic study of the magnetic hysteresis in transport properties of polycrystalline YBa₂Cu₃O_7−δ–Ag compounds has been made based on two kinds of measurements at 77 K and under applied magnetic fields up to 30 mT: critical current density J_c(B_a) and magnetoresistance R(B_a). The R(B_a) curves show a minimum in their decreasing branch occurring at B=B_min which was found to be both the excitation current I_ex and the maximum applied magnetic field B_am dependent. In addition, for a certain value of B_am>5 mT, we have observed that B_min increases with increasing I_ex and reaches a saturation value. The J_c(B_a) curves show a maximum in decreasing applied magnetic fields occurring at B=B_max. We have also found that B_max increases with increasing B_am and reaches a saturation value. The minimum in the R(B_a) and the maximum in J_c(B_a) curves were found to be related to the trapped flux within the grains. All the experimental results are discussed within the context of the flux dynamics and transport mechanisms in these high-T_c materials.