Maximum Overlap Symmetry Molecular Orbital Calculation under CNDO／2 Approximation

A basic calculation procedure for the MOSMO method under CNDO/2 approximation is presented in this paper,and performed by using the same parameters as those used in the ordinary CNDO/2 LCAO-MO calculation.The calculated results on the whole are close to those obtained by use of the ordinary CNDO/2 LCAO-MO calculation,illustrating that the presented procedure is reasonable.Due to its simplicity,the presented calculation procedure may be feasible even in very large molecular s ystems.

基于IT2F-BWM-MABAC方法的应急物流设施选址方案评价

针对不确定环境下应急物流设施选址方案评价问题,提出一种基于区间二型模糊集(IT2F)-最优最劣法(BWM)-多属性边界近似区域比较法(MABAC)的应急物流设施选址方案评价方法。首先,针对应急物流设施选址方案评价过程中评价信息的模糊不确定性问题,采用IT2F处理,并利用MABAC对选址方案排序;然后,针对传统的MABAC中属性权重需要从外部获得的问题,采用基于IT2F的BWM确定属性的权重;最后,将所提方法应用于某城市应急物流设施选址方案评价研究,并验证所提选址方法的可行性和有效性。结果表明:所提方法能够解决不确定环境下应急物流设施选址问题,同时能够保证方案评价的质量。

APPROXIMATION PROPERTIES OF LAGRANGE INTERPOLATION POLYNOMIAL BASED ON THE ZEROS OF (1-x^2)cosnarccosx

We study some approximation properties of Lagrange interpolation polynomial based on the zeros of （1-x^2）cosnarccosx. By using a decomposition for f（x） ∈ C^τC^τ＋1 we obtain an estimate of ‖f（x） -Ln＋2（f, x）‖ which reflects the influence of the position of the x＇s and ω（f^（r＋1）,δ）j,j = 0, 1,... , s,on the error of approximation.

Study of(e,2e) process on potassium at 6 e V-60 eV above threshold in a second-order Born approximation

The standard distorted wave Born approximation （DWBA） method has been extended to second-order Born amplitude in order to describe the multiple interactions between the projectile and the atomic target. Second-order DWBA calculations have been preformed to investigate the triple differential cross sections （TDCS） of coplanar doubly symmetric （e, 2e） collisions for the alkali target potassium at excess energies of 6 eV-60 eV. Compared with the previous first-order DWBA calculations, the present theoretical model improves the degree of agreement with experiments, especially for the backward scattering angle region of TDCS. This indicates that the present second-order Born term is capable of giving a reasonable correction to the DWBA model in studying coplanar symmetric （e, 2e） problems in low and intermediate energy ranges.

Electronic and Optical Properties of TiS2 Determined from Generalized Gradient Approximation Study

The electronic and optical properties of TiS2 are studied of density functional theory. A linearized and augmented by using an ab-initio calculation within the frame plane wave basis set with the generalized gradient approximation as proposed by Perdew et al. is used for the energy exchange-correlation determination. The results show a metallic character of TiS2, and the plots of total and partial densities of states of TiS2 show the metallic character of the bonds and a strong hybridization between the states d of Ti and p of S below the Fermi energy. The optical properties of the material such as real and imaginary parts of dielectric constant （ε（w） = ε1（w） ＋ iε2（w））, refractive index n（w）, optical reflectivity R（w）, for E / /x and E / /z are performed for the energy range of 0-.14 eV.

Improved Eigenstructure-Based 2D DOA Estimation Approaches Based on Nystrom Approximation

In this paper,we propose improved approaches for two-dimensional(2 D) direction-of-arrival(DOA) estimation for a uniform rectangular array(URA).Unlike the conventional eigenstructure-based estimation approaches such as Multiple Signals Classification(MUSIC) and Estimation of Signal Parameters via Rotational Invariance Technique(ESPRIT),the proposed approaches estimate signal and noise subspaces with Nystr?m approximation,which only need to calculate two sub-matrices of the whole sample covariance matrix and avoid the need to directly calculate the eigenvalue decomposition(EVD) of the sample covariance matrix.Hence,the proposed approaches can improve the computational efficiency greatly for large-scale URAs.Numerical results verify the reliability and efficiency of the proposed approaches.

The Mixed Spin-1/2 and Spin-1 Ising–Heisenberg Model in the Mean-Field Approximation: a New Approach

Thermodynamic properties of the mixed spin-1 and spin-1/2 Ising-Heisenberg model are studied on a honeycomb lattice using a new approach in the mean-field approximation to analyze the effects of longitudinal Dz and transverse Dx crystal fields. The phase diagrams are calculated in detail by studying the thermal variations of the order parameters, i.e., magnetizations and quadrupole moments, and compared with the literature to assess the reliability of the new approach. It is found that the model yields both second- and first-order phase transitions, and tricritical points. The compensation behavior of the model is also investigated for the sublattice magnetizations, and longitudinal and transverse quadrupolar moments. The latter type of compensation is observed in the literature but its possible importance is overlooked.

改进的L1/2阈值迭代高分辨率SAR成像算法

针对合成孔径雷达(SAR)在稀疏采样条件下方位向分辨率低、易受噪声干扰等问题,提出改进的高分辨率SAR成像算法。该文在现有的L1/2正则化理论及其阈值迭代算法的基础上,改进了其表达式中的梯度算子,提高重构图像的求解精度,降低计算量。然后,在全采样和欠采样条件下,将原有L1/2阈值迭代算法与所提改进L1/2阈值迭代算法,分别结合近似观测模型对SAR回波信号进行成像处理和性能对比。实验结果表明,改进的算法具有更加优越的收敛性能,并且对于SAR图像方位向分辨率有一定的改善。

Truncated series solutions to the(2+1)-dimensional perturbed Boussinesq equation by using the approximate symmetry method

In this paper, the（2＋1）-dimensional perturbed Boussinesq equation is transformed into a series of two-dimensional（2 D） similarity reduction equations by using the approximate symmetry method. A step-by-step procedure is used to acquire Jacobi elliptic function solutions to these similarity equations, which generate the truncated series solutions to the original perturbed Boussinesq equation. Aside from some singular area, the series solutions are convergent when the perturbation parameter is diminished.

Electron impact ionization of neon and neonic ions under distorted-wave Born approximation

The （e, 2e） triple differential cross sections of 2s orbitals of neon and neonic ions （Z = 11-14） are calculated using a distorted-wave Born approximation under coplanar asymmetric geometry. The calculated results show that, with the increase in the nuclear charge number Z, the amplitude of triple differential cross sections decreases. The angle difference between the binary peak position and the direction of momentum transfer gradually increases with the increase in the nuclear charge Z, and a new structure appears at an ejected angle 90° 〈 θ2 〈 120°. Three kinds of collision processes are proposed to illustrate the formation mechanism of such collision peaks.

An Approximate Hotelling T²-Test for Heteroscedastic One-Way MANOVA

In this paper, we consider the general linear hypothesis testing (GLHT) problem in heteroscedastic one-way MANOVA. The well-known Wald-type test statistic is used. Its null distribution is approximated by a Hotelling T2 distribution with one parameter estimated from the data, resulting in the so-called approximate Hotelling T2 (AHT) test. The AHT test is shown to be invariant under affine transformation, different choices of the contrast matrix specifying the same hypothesis, and different labeling schemes of the mean vectors. The AHT test can be simply conducted using the usual F-distribution. Simulation studies and real data applications show that the AHT test substantially outperforms the test of [1] and is comparable to the parametric bootstrap (PB) test of [2] for the multivariate k-sample Behrens-Fisher problem which is a special case of the GLHT problem in heteroscedastic one-way MANOVA.

二项指数2分布的应力强度模型的可靠性估计

本文讨论了当系统的强度和系统所受的应力服从独立的、不同的二项式指数2分布时系统的可靠性问题.采用了不同的方法来估计可靠性.在估计过程中使用了极大似然(ML)方法、基于Wilson-Hilferty(WH)的正态近似方法和贝叶斯方法.同时,基于正态近似方法、贝叶斯法和Bootstrap法(Boot-p和Boot-t)提出了应力–强度可靠度的置信区间.通过蒙特卡罗模拟比较了不同的方法和相应的置信区间.最后,给出了一个真实数据集的分析进行说明.

4-氨基-1-羟基-2-氧-1,8-萘啶-3-甲酰胺类化合物抑制HIV整合酶链转移活性的主要微观结构因素探究

以25个4-氨基-1-羟基-2-氧-1,8-萘啶-3-甲酰胺类化合物为研究对象,利用遗传函数逼近法(GFA)构建了10个二维定量构效关系(2D-QSAR)模型,从中选取最优模型并检验其预测可靠性,并分析4-氨基-1-羟基-2-氧-1,8-萘啶-3-甲酰胺类化合物抑制HIV整合酶链转移活性的主要微观结构因素。结果表明,最优2D-QSAR模型的R^(2)=0.7776、Q^(2)=0.6421、r^(2)=0.87、(r^(2)-r′02)/r^(2)=0.01、k′=0.97、r^(2)_(m)=0.58,具有较高的稳定性和外部预测能力;热力学描述符AlogP、电拓扑状态描述符ES_Sum_sssN、ES_Sum_ssCH 2和空间描述符Shadow_nu是影响4-氨基-1-羟基-2-氧-1,8-萘啶-3-甲酰胺类化合物抑制HIV整合酶链转移活性的主要微观结构因素,其中Shadow_nu是最重要的微观结构因素。

Coalitional game based resource allocation in D2D-enabled V2V communication

The joint resource block(RB)allocation and power optimization problem is studied to maximize the sum-rate of the vehicle-to-vehicle(V2V)links in the device-to-device(D2D)-enabled V2V communication system,where one feasible cellular user(FCU)can share its RB with multiple V2V pairs.The problem is first formulated as a nonconvex mixed-integer nonlinear programming(MINLP)problem with constraint of the maximum interference power in the FCU links.Using the game theory,two coalition formation algorithms are proposed to accomplish V2V link partitioning and FCU selection,where the transferable utility functions are introduced to minimize the interference among the V2V links and the FCU links for the optimal RB allocation.The successive convex approximation(SCA)is used to transform the original problem into a convex one and the Lagrangian dual method is further applied to obtain the optimal transmit power of the V2V links.Finally,numerical results demonstrate the efficiency of the proposed resource allocation algorithm in terms of the system sum-rate.

模2加整体逼近二元和三元模2^n加的噪声函数分析

整体逼近就是用一个弱密码函数替代一个强密码函数的攻击方法,这两个函数的模2和称为该整体逼近的噪声函数。该文研究了模2加整体逼近二元模2^n加和三元模2^n加时噪声函数的概率分布,给出了噪声函数的概率分布的计算公式以及噪声函数的概率值的平方和的计算公式。这些结果有助于掌握二元模2^n加和三元模2^n加对抗模2加的整体逼近攻击的能力。

模2^n加整体逼近模2加产生的噪声函数的概率分布研究

该文证明了模2n加变换以6种不同的方式整体逼近模2加时产生的噪声函数取值概率的数值分布相同,给出了6种噪声函数的概率分布之间的相互转化关系,并给出了6种整体逼近所产生的噪声函数的取值概率的计算公式以及概率值平方和的计算公式,并修正了三元模2加整体逼近模2n加时所产生的噪声函数取值概率的平方和的计算公式。这些结论在区分攻击中有一定的应用价值。

MMP-2和Hydroxamate类抑制剂绝对自由能的计算

采用基于线性响应近似的自由能计算方法计算了一类hydroxamate抑制剂和MMP 2的绝对结合自由能 .计算中 ,催化锌离子和MMP 2以及配体之间采用了非键模型 .分子动力学模拟结果显示 ,采用非键模型时 ,催化Zn离子采用五配位的形式 ,但配位键的形式和初始结构比较有很大的差别 .通过拟合 ,分别得到了单参数、双参数以及三参数的自由能预测模型 ,其中 ,含有常数校正项的三参数模型具有最佳的预测能力 ,预测自由能和实际自由能之间平均绝对误差仅为 2 .38kJ/mol.

用类N原子波函数对H_9^(2+)团簇的体心立方结构与能量的研究

在单中心球模型近似下,作者选用类N原子解析波函数,用变分法计算了H29+团簇的体心立方结构与能量.结果表明,当中心氢原子核到顶角氢原子核之间的距离R=2.30a0时,体系能量有一极小值E=-3.527h0(a0=0.529177×10-10m,h0=27.2eV).这表明H92+团簇的体心立方结构是稳定的结构,H2+团簇是可能存在的.

用类Li原子波函数对H_5^(2+)团簇的正四面体中心结构与能量的研究

在单中心球模型近似下,选用类Li原子解析波函数,用变分法计算了H52+团簇正四面体中心结构与能量.结果表明当中心氢原子核到顶角氢原子核之间的距离R=1.93a0时,体系能量有一极小值E=-4.3792 Hartree(a0=0.529177×10-10m,1 Hartree=27.2 eV).这表明H52+团簇的正四面体中心结构是稳定的结构,H52+团簇是可能存在的.

用类B原子波函数对H_7^(2+)团簇的正八面体中心结构与能量的研究

在单中心球模型近似下,选用类B原子解析波函数,用变分法计算了H27+团簇正八面体中心结构与能量.结果表明当中心氢原子核到顶角氢原子核之间的距离R=2.83a0时,体系能量有一极小值E=-3.918h0(a0=0.529177×10-10m,h0=27.2 eV).这表明H72+团簇的正八面体中心结构是稳定的结构,H27+团簇是可能存在的.