The Trigonal Prism in Coordination Chemistry

Herein we analyze the accessibility of the trigonal‐prismatic geometry to metal complexes with different electron configurations, as well as the ability of several hexadentate ligands to favor that coordination polyhedron. Our study combines i) a structural database analysis of the occurrence of the prismatic geometry throughout the transition‐metal series, ii) a qualitative molecular orbital analysis of the distortions expected for a trigonal‐prismatic geometry, and iii) a computational study of complexes of several transition‐metal ions with different hexadentate ligands. Also the tendency of specific electron configurations to present a cis bond‐stretch Jahn–Teller distortion is analyzed.     

Structural distortions and magnetisms in Fe-doped LaMn1-xFexO3 （0 〈 x ≤0.6）

X-ray absorption spectra （XAS） at Mn K-edge and Fe K-edge in LaMnl-xFexO3 show that with the increase of Fe substitution the chemical valence of Mn4＋ decreases, while the chemical valence of Fe3＋ remains unchanged. Structural distortions, such as the rotating and tilting for oxygen octahedron in the unit cell vary with iron content. A phase transition occurs at the Fe content values of 0.2~0.3. The evolutions of rotation and tilting angle of FeO6/MnO6 octahedral may be the vital factors to the structure and magnetism. We believe that the spin configuration of Fe3＋ may vary from the intermediate spin t2g4eg1 （S = 3/2） to the higher spin t2g3eg2 （S = 5/2） near the phase transition.     

Line-based camera calibration with lens distortion correction from a single image

Camera calibration is a fundamental and important step in many machine vision applications. For some practical situations, computing camera parameters from merely a single image is becoming increasingly feasible and significant. However, the existing single view based calibration methods have various disadvantages such as ignoring lens distortion, requiring some prior knowledge or special calibration environment, and so on. To address these issues, we propose a line-based camera calibration method with lens distortion correction from a single image using three squares with unknown length. Initially, the radial distortion coefficients are obtained through a non-linear optimization process which is isolated from the pin-hole model calibration, and the detected distorted lines of all the squares are corrected simultaneously. Subsequently, the corresponding lines used for homography estimation are normalized to avoid the specific unstable case, and the intrinsic parameters are calculated from the sufficient restrictions provided by vectors of homography matrix. To evaluate the performance of the proposed method, both simulative and real experiments have been carried out and the results show that the proposed method is robust under general conditions and it achieves comparable measurement accuracy in contrast with the traditional multiple view based calibration method using 2D chessboard target.     

线性回归模型Bootstrap LM-Error检验的水平扭曲

基于OLS估计残差,本文将Bootstrap方法用于空间误差相关性LM-Error检验,综合考虑Bootstrap模拟抽样次数、空间衔接结构以及样本量,研究并比较空间误差相关Bootstrap LM-Error检验与渐近检验的水平扭曲。大量Monte Carlo实验结果显示,当模型误差不满足独立正态分布的假设条件时,空间误差相关LM-Error渐近检验的水平扭曲较大,采用Bootstrap方法可以较好地降低该水平扭曲;不管模型误差是否满足独立正态分布的假设条件,Bootstrap方法均能够有效地降低LMError渐近检验的水平扭曲。     

The forbidden rotational Q branch of CH3SiF3: A study in internal rotation

The pure rotational spectrum driven by the small dipole moment produced perpendicular to the symmetry axis by centrifugal distortion has been investigated for CH₃SiF₃ in the ground vibrational state using a Fourier transform waveguide spectrometer. Between 10.9 and 17.0 GHz, four (k + 3 ← k) series in the Q branch have been measured in the lowest torsional state v₆ = 0 for k = 4, 5, 6, and 7 with 54 ? J ? 65. In each transition, the quantum number σ = 0, +1, −1 labelling the different torsional sub-levels is conserved. For given (J,k), splittings from ∼10 to ∼45 MHz have been observed between lines with different values of σ. The global data set includes the anticrossing molecular beam energy differences of [W.L. Meerts, I. Ozier, Chem. Phys. 71 (1982) 401-415] as well as the mm-wave R branch frequencies and (A₁ − A₂) splittings of [P. Dréan, J.-M. Colmont, J. Demaison, L. Dore, C. Degli Esposti, J. Mol. Spectrosc. 176 (1996) 23-27]). A good fit was obtained by varying 15 molecular parameters characterizing the torsion-rotation Hamiltonian H_TR for the vibrational ground state. Because of the strong correlation between two of the quartic torsion-distortion parameters (F_0,3K and D_0,Km) and a redundancy connecting the centrifugal distortion constants, four models were obtained yielding comparable fits. In each case, effective values were determined for the A-rotational constant and the height of the potential hindering the internal rotation. A high precision determination of the structural parameter ρ was made that is the same in all four models. For the off-diagonal quartic centrifugal distortion constant ε₀ and the sextic constants H_0,J, H_0,JK, H_0,KJ, and h_0,3, the differences in the values obtained in the two different reductions used have been explained in terms of the redundancy connecting these parameters. For σ = 0, +1, −1, the energy level pattern for (|k| = 3) is discussed for the case where the pure torsional energy splitting and the matrix elements off-diagonal in k are of comparable magnitude. A method is described of using an R branch study of the resulting σ-splittings for (|k| = 3) to probe the zeroth-order torsional Hamiltonian.     

Heusler合金Ni2MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

运用基于密度泛函理论的第一性原理的投影扩充波函数（PAW）方法,计算了化学计量的Ni₂MnSi的晶体结构、磁性、电子结构、压力响应以及四方变形. 计算结果表明,在Ni₂MnSi的总磁矩中,Mn原子对总磁矩的贡献最大;Ni₂MnSi的总态密度的低能部分主要由Si-s投影态密度决定,高能部分主要由Ni-d,Mn-d和Si-p的投影态密度决定;Ni₂MnSi在四方变形中,在095<c/a<11 关键词： 第一性原理 电子结构 压力响应 四方变形     

矩形谱宽带光抽运的布里渊慢光中脉冲失真的分析

在小信号增益条件下推导出了高斯光脉冲经过矩形谱宽带光抽运的布里渊慢光系统后输出脉冲时域振幅包络的近似解析表达式,适用于抽运光频谱具有陡峭上升(下降)沿和平坦顶部的情况.定量分析和比较了光纤色散以及受激布里渊散射增益不均衡和增益所致色散效应对延迟信号光脉冲失真的影响.计算结果表明:当信号光脉冲的频谱处于布里渊有效增益谱内时,解析解与数值解符合,布里渊增益所致三阶色散效应是导致延迟信号光脉冲失真的主要物理因素,制约了窄脉冲延迟量的提高.     

利用约束线性最小二乘法实现合肥光源束流闭轨全环校正和反馈

由于存在各种非理想因素,束流在储存环中的闭轨会发生畸变。对束流闭轨畸变进行校正的方法较多,目前合肥光源(HLS)采用奇异值分解(SVD)法进行束流闭轨的全环校正和反馈。针对SVD法不足之处,采用约束线性最小二乘法(CLLS)来改进HLS束流闭轨的全环校正和反馈。介绍了束流闭轨畸变校正的理论,着重介绍应用CLLS对HLS储存环束流闭轨畸变进行全环校正和反馈,并给出运行结果。结果显示,利用CLLS后,HLS敏感实验线站的束流轨道稳定性和重复性得到明显改善。     

辐射驱动不对称性对靶球压缩的影响

定量评估了驱动不对称性对靶球压缩的影响。对于不随时间变化不对称性驱动内爆,2维数值模拟结果表明:收缩比越小,驱动不对称性对靶球压缩变形和中子产额的影响越小;如果靶球压缩变形度为2.0,则相应的中子产额较少30%。改变黑腔长度,可得到不同时空性质辐射流,当腔长为1 350μm时,后来的反向不均匀性能消除前期不对称压缩的影响,最后压缩接近球形,内爆中子产额也最高。靶球压缩X光成像数值分析表明,用成像图的半高全宽(FWHM)值来分析燃料压缩变形特性是合理的。该研究结果已成功地用于神光Ⅱ间接驱动内爆物理实验的理论设计和测量数据分析。