Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

二元液态金属Cu-Ni和Ag-Cu凝固过程的分子动力学模拟研究

用Quantum Sutton-Chen多体势对Ag6Cu4和CuNi液态金属凝固过程进行了分子动力学模拟研究.在冷却速率2×1012到2×1014K/s范围内,CuNi总是形成fcc晶体结构,而Ag6Cu4总是形成非晶态结构.考虑到CuNi及AgCu中原子半径之比分别为1.025和1.13,那么模拟结果证实了原子的尺寸差别是非晶态合金形成的一个主要影响因素.此外采用键对及原子多面体类型指数法对凝固过程中微观结构组态变化的分析,不但能说明二十面体结构在非晶态合金形成和稳定性中所起的关键作用,又有助于对液态金属的凝固过程、非晶态结构特征的深入理解.     

基于Gabor小波纹理特征的目标识别新方法

给出了一种基于Gabor小波纹理特征的目标识别新方法．主要是利用Gabor小波设计了一种多通道小波滤波器。对图像目标直接进行小波变换，用Gabor小波变换系数的模的平均值和其标准方差来表示抽取的图像目标的特征，把获得的小波特征归一化后输入到改进的BP神经网络分类器进行分类识别．最后。进行了一系列的仿真实验，结果表明，这种特征提取方法能有效提取图像目标纹理特征，并且对噪音和形状的变化具有鲁棒性．在应用于目标识别时，神经网络的训练时间减少到lOmin，识别率达到94％．     

具有控制系数的高阶线性微分方程复振荡的一个结果

该文考虑具有控制系数 A\-0 和系数仅有有限个极点的高阶线性齐次微分方程（1.1）。得到了一个复振荡结果，该结果是J. K. Langley［11］等作者在整系数下相应结果的推广。     

替代柱面透镜的二元光学元件设计

在二极管泵浦固体激光器耦合光学系统中，柱面透镜起着非常重要的作用。随着系统轻量化、小型化的要求需要用重量轻、尺寸小的光学器件来替代。本文介绍一种用于替代柱面透镜的二元光学元件的设计和制作方法。     

Spatial Characteristics of Head-Related Transfer Function

The spatial characteristics of head-related transfer functions (HRTFs) are studied by a spatial Fourier analysis.A law of the HRTF spatial sampling in different elevation planes is obtained, and the corresponding spatial interpolating method used to recover the continuous HRTF is proposed. The method is valid, for the average error between the measured and interpolated HRTFs in the horizontal plane is about 0.5%. These results provide guidance for the discrete spatial measurement of HRTFs.     

Lüroth误差和函数的若干性质

本文研究了Lüroth展式的误差和函数.利用误差和函数的Perron-Frobenius算子,得到其积分值.最后,考察并获得其介值性定理,从而得出其图形是一个分形.     

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