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     

Determination of Hansen Solubility Parameters for the Solid Surface of Cellulose Acetate Butyrate by Inverse Gas Chromatography

The specific retention volumes, , for adsorption of 21 solute probes on the solid surface of cellulose acetate butyrate (CAB) were determined in the temperature range 343.15 to 403.15 K by inverse gas chromatography (IGC). The weight fraction activity coefficients, , and Flory–Huggins interaction parameters, , were evaluated using . Both and values decreased with increase of temperature in all the solutes. Further, the values increased with increase of chain length in n-alkanes, but in the case of alcohols the trend was reversed. values were less than 0.5 in polar solutes and greater than 0.5 in 1-alkanes and alcohols. The Hansen solubility parameters (HSP) were calculated by relating with the cohesive energy of adsorption of the solutes on the surface of CAB. The adsorption model proposed by Snyder and Karger was used to determine the HSP for the CAB. The dispersive, , polar, , and hydrogen bonding components of HSP decreased with increase of temperature and the relative error associated with these parameters increased with increase of temperature. The characterization of the solid surface of CAB in terms of the three solubility parameter components was analyzed and is discussed.     

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.     

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     

The ΔNγ electromagnetic transition form factors GM(q) and GE(q)

A parameter-free, nonperturbative calculation of the ΔNγ electromagnetic transition amplitudes GM*(q2), GE*(q2), and the resonant multipole ratio REM(q2)≡E1+3/2(q2)/M1+3/2(q2) is performed in terms of the well-known nucleon isovector Sachs form factor GMV. Our methods are fully relativistic with conservation of the electromagnetic current guaranteed. We find that GM*(q2) decreases more rapidly than the nucleon dipole form factor when −q21 GeV2/c2 and that REM(q2) remains small even for very high four-momentum transfer implying that the perturbative QCD prediction REM(q2)→1 is purely asymptotic and is valid only for extremely high |q2|.     

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).     

Synthesis and properties of La1-xSrxNiO3 and La1-xSrxNiO2

Superconductivity has been realized in films of La_1-xSr_xNiO₂. Here we report synthesis and characterization of polycrystalline samples of La_1-xSr_xNiO₃ and La_1-xSr_xNiO₂ (0 ≤ x ≤ 0.2). Magnetization and resistivity measurements reveal that La_1-xSr_xNiO₃ are paramagnetic metal and La_1-xSr_xNiO₂ exhibit an insulating behavior. Superconductivity is not detected in bulk samples of La_1-xSr_xNiO₂. The absence of superconductivity in bulk La_1-xSr_xNiO₂ may be due to the generation of hydroxide during reduction, a small amount of nickel impurity, or incomplete reduction of apical oxygen. The effect of interface in films of La_1-xSr_xNiO₂ may also play a role for superconductivity.     

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.     

Entanglement measures of a new type pseudo-pure state in accelerated frames

In this work we analyze the characteristics of quantum entanglement of the Dirac field in noninertial reference frames in the context of a new type pseudo-pure state, which is composed of the Bell states. This will help us to understand the relationship between the relativity and quantum information theory. Some states will be changed from entangled states into separable ones around the critical value F = 1/4, but there is no such a critical value for the variable y related to acceleration a. We find that the negativity N_ABI (ρ^TA_ABI) increases with F but decreases with the variable y, while the variation of the negativity N_BIBII(ρ^TA_ABI) is opposite to that of the negativity N_ABI (ρ^TA_ABI). We also study the von Neumann entropies S(ρ_ABI) and S(ρ_BIBII). We find that the S(ρ_ABI) increases with variable y but S(ρ_BIBII) is independent of it. However, both S(ρ_ABI) and S(ρ_BIBII) first decreases with F and then increases with it. The concurrences C(ρ_ABI) and C(ρ_BIBII) are also discussed. We find that the former decreases with y while the latter increases with y but both of them first increase with F and then decrease with it.     

新系列超导相TlBaCan-1CunO2n+2.5(n=2,3)的晶体结构和超导电性

本文用粉末烧结法合成了Tl-Ba-Ca-Cu-O体系TlBa₂Ca_n-1Cu_nO_2n+2.5新系列超导相,用粉末衍射法测定了n=2和3的晶体结构,属简单四方单胞,空间群为D_4h¹-P4/mmm,点阵常数a相同,而c值不同,随n值而增大。a=3.847?,c分别为12.73?和15.89?,每单胞含一个化合式单位,阳离子沿四方晶系的(0,0,z)和(1/2,1/2,z)位置交替排列,排列的顺序相同,n=3比n=2依次多增加Ca和Cu及相应的氧离子。TlBa₂Ca_nCu_nO_2n+2.5,n=3时,零电阻超导转变温度T_c(0)=112K;n=2时,T_c(0)=101K,与Tl₂Ba₂Ca_n-1Cu_nO_2n+4型体心四方晶胞超导相不同,TlBa₂Ca_n-1Ca_nO_2n+2.5结构中缺氧类钙钛矿型结构单元[Ba₂Ca_n-1Cu_nO_2n+1]仅被TI-O单层所隔开,当n相同时,Tl-O双隔层的体心四方单胞比Tl-O单层的简单四方单胞的超导转变温度高10K左右,这说明Tl-Ba-Ca-Cu-O体系中超导相的转变温度不仅与类钙钛矿结构单元的[CuO₄]和[CuO₅]的数目有关,而且与Tl-O的隔层数目有关。 关键词：     

The gas-phase electron paramagnetic resonance spectrum of vibrationally excited SO radicals

Gas-phase E.P.R. spectra from the first six vibrational levels in X ³Σ^- SO have been detected and analysed using a Hund's case (b) formalism. The spectra can be fitted using the following molecular constants:

The first and second derivatives of with respect to the normalized internuclear distance ξ were calculated from these constants. A simple analytic formalism is described which enables the variation of with internuclear distance to be separated into contributions from the matrix elements and from the change in energy spacing between interacting states. Both effects are important in the derivatives of , but it is suggested that in SO most of the variation of with rotational and vibrational state is due to the increase in the second-order part of the parameter as the separation between the ground and the dominant perturbing state decreases. This explanation implies that the expression proposed recently by Veseth and Lofthus for the rotational variation of is not accurate, and enables the conflict between the results of their analysis and ab initio calculations to be resolved.     

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。     

MC与$lt;i$gt;M$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;+1$lt;/sub$gt;$lt;i$gt;AC$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;稳定性与电子特征的第一性原理研究

研究MC与M_n+1AC_n(M=Sc, Ti, V, Cr, Mn; A=Al, Si, P, S; n=1, 2, 3)结构的稳定性与电子特征有利于探究三元层状结构M_n+1AC_n稳定性的内在原因和设计新型M_n+1AC_n结构. 第一性原理计算研究表明, M-3d与C-2p轨道间的电子转移对MC与M_n+1AC_n 的形成焓有较大影响. 供电子能力较强的前过渡金属可以形成稳定的MC结构. 计算结果显示, MC结构是缺电子体系, 其趋向于与具有一定供电子能力的MA结构结合形成M_n+1AC_n. 与M₂PC和M₂SC 相比, M₂AlC和M₂SiC可以更为容易地被分离成二维 M₂C结构. 关键词： MAX相结构 第一性原理 电子结构 过渡金属碳化物     

The Shapovalov Determinant for the Poisson Superalgebras

Abstract

Among simple ?-graded Lie superalgebras of polynomial growth, there are several which have no Cartan matrix but, nevertheless, have a quadratic even Casimir element C ₂: these are the Lie superalgebra of vector fields on the (1|6)-dimensional supercircle preserving the contact form, and the series: the finite dimensional Lie superalgebra of special Hamiltonian fields in 2k odd indeterminates, and the Kac–Moody version of . Using C ₂ we compute N. Shapovalov determinant for and , and for the Poisson superalgebras associated with . A. Shapovalov described irreducible finite dimensional representations of and ; we generalize his result for Verma modules: give criteria for irreducibility of the Verma modules over and