Magnetic properties of Mn-rich Rh2Mn1+xSn1−x Heusler alloys

X-ray powder diffraction and magnetization measurements have been carried out on Rh₂Mn_1+xSn_1−x (0≤x≤0.3) alloys. The alloys, which crystallize in the L2₁ structure, were found to exhibit ferromagnetic behavior. The lattice constant a at room temperature decreases with increasing x, whereas the Curie temperature T_C decreases linearly. At 5 K the magnetic moment per formula unit first increases with increasing x and then saturates for x≥0.2. The experimental results are discussed in terms of the influence of the Mn-Mn exchange interactions between the Mn atoms on the Sn and Mn sites.     

Reduced order fully coupled structural–acoustic analysis via implicit moment matching

A reduced order model is developed for low frequency, undamped, fully coupled structural–acoustic analysis of interior cavities backed by flexible structural systems. The reduced order model is obtained by applying a projection of the coupled system matrices, from a higher dimensional to a lower dimensional subspace, whilst preserving essential properties of the coupled system. The basis vectors for projection are computed efficiently using the Arnoldi algorithm, which generates an orthogonal basis for the Krylov Subspace containing moments of the original system. The key idea of constructing a reduced order model via Krylov Subspaces is to remove the uncontrollable, unobservable and weakly controllable, observable parts without affecting the transfer function of the coupled system. Three computational test cases are analyzed, and the computational gains and the accuracy compared with the direct inversion method in ANSYS.     

小样本定数截尾场合下威布尔和对数正态分布的拟合检验

本文给出了小样本定数截尾场合下两参数威布尔分布和对数正态分布的拟合检验方法,该方法还适用于一般的位置-刻度参数族分布,论文还通过实际算例说明方法的可行性。     

Basis Sets Dependency in Constructing Spectroscopy-Accuracy Ab Initio Global Electric Dipole Moment Functions

Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar...He as an example, we tested how spectroscopyaccuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs.     

Determination of the ground- and excited-state dipole moments of 4’-(hexyloxy)-4-biphenylcarbonitrile and 4-isothiocyanatophenyl 4-pentylbicyclo [2,2,2] octane-1-carboxylate nematic liquid crystals and their mixtures

The dipole moments of the ground and excited states of 4′-(hexyloxy)-4-biphenylcarbonitrile and 4-isothiocyanatophenyl 4-pentylbicyclo [2.2.2] octane-1-carboxylate nematic liquid crystals and their mixtures prepared in chloroform and dichloromethane were studied at room temperature. The dipole moments of the ground states of the all samples were calculated according to the Guggenheim–Smith method. The dipole moments of their excited states were determined with the help of the Lippert equation by measuring the absorption and fluorescence spectra, solvent polarity and refractive index values. It was determined that dipole moments of the excited states were higher than those of the ground states. Moreover, the dipole moments of the ground and excited states of two nematic liquid crystals were also estimated by using molecular mechanic method (Gaussian09 program (DFT/B3LYP 6-31G(dp)). The results obtained are interpreted in detail.     

Microwave spectrum,centrifugal perturbation,dipole moment,and conformation of 5-methyl-1,3-dioxane

The microwave spectrum of 5-methyl-1,3-dioxane was studied in the frequency range 12–35 GHz. The a and c type rotation transitions with J≤30 were identified. The rotational constants A = 4658.5244(33) MHz, B = 2383.3930(12) MHz, and C = 1724.28907(88) MHz and the quartic constants of the centrifugal distortion of the molecule in the ground vibrational state were determined. The components of the dipole moment were found, μ _a = 1.76 ± 0.01 D and μ _c = 1.10 ± 0.01 D; the net dipole moment of the molecule is μ = 2.08 ± 0.01 D. 5-Methyl-1,3-dioxane was calculated by the B3PW91/aug-cc-pVDZ density functional theory method. The calculated data are compared with the experimental data. The most stable conformation is the chair conformation with an equatorial orientation of the methyl group.     

稀土硫代磷酸盐REPS4的磁性

在２－３００Ｋ温度范围内测定了ＲＥＰＳ４系列化合物的磁化率,进而研究了各个化合物的磁化率和倒易磁化率随温度的变化,最后用５０－３００Ｋ温度范围的磁化率数据拟合得到各个顺磁稀土离子ＲＥ＾３＋的居里－外斯常数和有效顺磁磁矩μｅｆｆ。     

吡啶基团的对称性和离子化对分子双光子吸收截面的影响

采用超快速激光光谱方法研究了含吡啶基团的四个联苯乙烯衍生物及两个杂环分子(A: 4,4’-二(2-(4-吡啶基)乙烯)联苯; B: 4,4’-二(2-(2-吡啶基)乙烯)联苯; C: 1-甲基-4-(2-(4’-(2-(4-吡啶基)乙烯基)-4-联苯)乙烯基)吡啶碘盐; D: 1-甲基-2-(2-(4’-(2-(2-吡啶基)乙烯基)-4-联苯)乙烯基)吡啶碘盐; E: 4-(2-(9-丁基-9氢-3-咔唑)乙烯基)-1-甲基吡啶碘盐; F: 4-(2-(9-丁基-9氢-3-咔唑)乙烯基)-1-甲基喹啉碘盐)的结构-性能关系. 实验结果显示双光子吸收截面最大的是分子E, 高达617.3 GM; 最小的是分子B, 为19.3 GM(1 GM=10^-50 cm⁴·s·photon^-1). 实验研究结果表明, 分子中吡啶基团的对称性及其离子化对分子双光子吸收截面起很重要的作用; 进一步用理论计算证实了以上实验结论并对其机制进行了分析讨论.     

The mutual responses of higher plants to environment: physiological and microbiological aspects

Higher plants are different from animals in many aspects, but the important difference may be that plants are more easily influenced by environment. Plants have a series of fine mechanisms for responding to environmental changes, which has been established during their long-period evolution and artificial domestication. The relationship between higher plants and environment is influenced mutually. The component in environment provides higher plants with nutrients for shaping themselves and higher plants simultaneously bring photosynthetic products and metabolites to surroundings, which is the most important part of natural circle. Photosynthetic products are realized mainly by physiological mechanisms, and microbiological aspects in environment (for instance, soil environment) impact the above processes greatly. The complete understanding of the relationship will extremely promote the sustainable utilization of plant resources and make the best use of its current potential under different scales.     

电场对(4, 0)Zigzag模型单壁碳纳米管的影响

The structural and electronic properties of a (4, 0) zigzag single-walled carbon nanotube (SWCNT) under parallel and transverse electric fields with strengths of 0-1.4×10~(-2) a.u. Were studied using the density functional theory (DFT) B3LYP/6-31G~* method. Results show that the properties of the SWCNT are dependent on the external electric field. The applied external electric field strongly affects the molecular dipole moments. The induced dipole moments increase linearly with increase in the electrical field intensities. This study shows that the application of parallel and transverse electric fields results in changes in the occupied and virtual molecular orbitals (Mos) but the energy gap between the highest occupied MO (HOMO) and the lowest unoccupied MO (LUMO) of this SWCNT is less sensitive to the electric field strength. The electronic spatial extent (ESE) and length of the SWCNT show small changes over the entire range of the applied electric field strengths. The natural bond orbital (NBO) electric charges on the atoms of the SWCNT show that increase in the external electric field strength increases the separation of the center of the positive and negative electric charges of the carbon nanotube.