同步辐射核共振振动能谱学(上):原理篇

核共振振动能谱学(简称核振能谱)是一种以同步辐射为实验基础的新型的振动能谱学方法。与红外、拉曼等传统的振动光谱学方法相比,核振能谱在理论上和实验上具有一系列突出的特点和优越性,从而在各学科,特别是在铁基化学和铁基生物化学的研究中有着广泛的应用。文章分为上下两篇,上篇介绍核振能谱的基本概念、基本理论、实验方法和实验条件等基础内容,并以简单的四氯化铁离子([FeCl4]-)为例,演示由原始核振能谱到振动态密度函数(PVDOS)的分析流程。在选材上,文章侧重先进性、代表性和实用性;在叙述上,考虑到非同步辐射专业研究者的阅读需要,文章突出实验科学和应用科学的内容,力求简单明了、通俗易懂。下篇将系统介绍该能谱学方法在化学与生物化学中的应用实例。     

铪烯

正国际上首次报道了基于d电子过渡金属元素的二维蜂窝状晶体材料。这种由铪元素构成的二维蜂窝状结构比石墨烯具有更强的自旋轨道耦合,为研究二维体系中新的量子现象和电子行为提供了新的平台。铪也是当今半导体科学和技术中最重要的元素之一,制备出铪的类石墨烯结构对未来电子学也极其重要。该工作发表在Nano Letters 13,4671(2013),被Nature China和Nature Nanotechnology作为研究亮点进行报道。     

Calculations on polarization properties of alkali metal atoms using Dirac–Fock plus core polarization method

A semi-empirical atomic structure model method is developed in the framework of a relativistic case. This method starts from Dirac-Fock calculations using B-spline basis set. The core-valence electron correction is then treated in a semiempirical core polarization potential. As an application, the polarization properties of alkali metal atoms, including the static polarizabilities and long-range two-body dispersion coefficients, have been calculated. Our results are in good agreement with the results obtained from ab initio relativistic many-body perturbation method and the available experimental measurements.     

地球静止轨道远程交会过程导航性能评估

远程交会是静止轨道共位卫星自主定点置入的关键途径。针对远程交会过程中大距离跨度下相对运动模型的误差信号特性,理论推导了误差的传递机理,给出了相对导航EKF算法期望及噪声特性的定量分析模型。研究表明,确定距离区间存在最优过程噪声量级及其对应的最优滤波性能,且滤波误差与交会距离正相关,可作为全局最优滤波器的定量设计依据,解决了静止轨道远程交会过程EKF导航算法性能的量化评估问题。仿真表明,分析结论正确,相对速度滤波误差全程优于0.005 m/s(1σ),满足交会任务需求。     

攻破一点 再击其余

<正>在某些较复杂的数学竞赛题,若整体求解,则十分困难,当我们仔细观察问题结构特征时,会发现其中包含着若干个形态、结构相同的部分.取其中一个部分进行深入研究,可揭示蕴含在背后的规律,会发现它们要么遵循相同的算理,要么各要素之间符合同样的等量关系.象这种先攻破一点,即探索发现解题规律,再击其余,即利用发现的规律来指导解题是一种重要的策略.     

回流效应下电磁轨道炮膛口电弧运动的数值分析

在电磁轨道炮发射过程中,膛口外的高温气团以远高于声速的运动速度向内膛运动,这会使得膛口的电弧形态发生改变以及电弧位移。为了实现膛口电弧运动过程的数值计算,本文基于磁流体理论,引入了一种和电弧等离子体自身电导率密切相关的电位边界条件处理方法,建立了膛口位置电弧仿真模型。对回流效应下的电弧运动规律进行了分析,并且研究了运动过程中电弧对内膛流场的温度分布产生的影响。结果表明电弧的运动加剧了膛内温升。     

Cross section of the impact single ionization of B2＋ by H＋

The ionization process of B2+ by H+ impact is studied using the continuum-distorted-wave eikonal-initial-state (CDW-EIS) method and the modified free electron peak approximation (M-FEPA), respectively. Total, single-, and double- differential cross sections from 1s and 2s orbitals are presented for the energy range from 10 keV/u to 10 MeV/u. Comparison between the results from the two methods demonstrates that the total and single-differential cross sections for the high-energy incident projectile case can be well evaluated using the simple M-FEPA model. Moreover, the M-FEPA model reproduces the essential features of the binary-encounter (BE) bump in the double-differential cross sections. Thus, the BE ionization mechanism is discussed in detail by adopting the M-FEPA model. In particular, the double- and single-differential cross sections from the 2s orbital show a high-energy hip, which is different from those from the 1s orbital. Based on Ref. [1], the Compton profiles of B2+ for 1s and 2s orbitals are given, and the hips in DDCS and SDCS from the 2s orbital are explained.     

Existence of heteroclinic orbits in a novel three-order dynamical system

In this paper,we design a novel three-order autonomous system.Numerical simulations reveal the complex chaotic behaviors of the system.By applying the undetermined coefficient method,we find a heteroclinic orbit in the system.As a result,the Si’lnikov criterion along with some other given conditions guarantees that the system has both Smale horseshoes and chaos of horseshoe type.     

NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-（4-ethoxyphenyl） thiophene by ab initio HF and DFT Calculations

Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16H12N2OS) are calculated at the HF/6-31++G(d,p) and B3LYP/6- 311++G(d,p) levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed. The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations.