About the calculation of exchange coupling constants in polynuclear transition metal complexes

The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We present test calculations on simple model systems based on H. He and CH(2). He units to compare with Hartree-Fock and multiconfigurational results. Calculations for complete, nonmodeled polynuclear transition metal complexes yield coupling constants in very good agreement with available experimental data.     

Spin‐State Ordering on One Sub‐lattice of a Mononuclear Iron(III) Spin Crossover Complex Exhibiting LIESST and TIESST

The two‐step spin crossover in mononuclear iron(III) complex [Fe(salpm)₂]ClO₄ ? 0.5 EtOH ( 1 ) is shown to be accompanied by a structural phase transition as concluded from ⁵⁷Fe Mössbauer spectroscopy and single crystal X‐ray diffraction, with spin‐state ordering on just one of two sub‐lattices in the intermediate magnetic and structural phase. The complex also exhibits thermal‐ and light‐induced spin‐state trapping (TIESST and LIESST), and relaxation from the LIESST and TIESST excited states occurs via the broken symmetry intermediate phase. Two relaxation events are evident in both experiments, that is, two T(LIESST) and two T(TIESST) values are recorded. The change in symmetry which accompanies the TIESST effect was followed in real time using single crystal diffraction. After flash freezing at 15 K the crystal was warmed to 40 K at which temperature superstructure reflections were observed to appear and disappear within a 10 000 s time range. In the frame of the international year of crystallography, these results illustrate how X‐ray diffraction makes it possible to understand complex ordering phenomena.     

两个典型氧桥三核铁髥配合物[Fe_3O(O_2CCH_2OC_6H_5)_6(3H_2O)]和[Fe_3O(TIEO)_2(O_2CPh)_2Cl_3]的局域自旋和磁性质的理论探讨(英文)

用从头算波函数(UHF或UDFT波函数)代替ZILSH方法中的半经验波函数得到了ABLSH方法,接着用该方法研究了两个典型氧桥三核铁髥配合物[Fe3O(O2CCH2OC6H5)6(3H2O)]和[Fe3O(TIEO)2(O2CPh)2Cl3]的局域自旋和磁性质。通过计算得到的局域自旋结果和前人的具有可比性,同时所得的磁交换耦合常数和实验值很吻合。该方法可作为研究海森堡型磁性系统(HM)的新工具。     

基于Voronoi切割算法的碎冰区构造及离散元分析

离散元方法广泛应用于海冰,特别是碎冰区的动力过程及其对海洋结构作用过程的数值模拟。为构造碎冰区中的冰块几何特性,基于二维Voronoi图方法对计算域进行随机切割以生成碎冰区中冰块的几何形态,并采用球体单元对每个碎冰块单元进行填充,从而确定碎冰区的初始分布场。在采用Voronoi图进行碎冰区构造时,可对冰块尺寸、几何形态和密集度等海冰参数进行设定。为确定冰块的不同几何规则度,综合采用排斥法和扰动法以定量地控制碎冰块几何形态从完全随机分布到规则分布的连续变换。为分析不同几何规则度下碎冰块的几何特性概率分布规律,对计算域内冰块的面积和边数等参数进行统计分析,从而可更合理地参数化控制初始冰场中碎冰块的几何特性。在此基础上,本文基于粘接-破碎的球体离散元方法对不同冰况下锥体结构的冰荷载进行了数值计算,讨论分析了碎冰区的海冰密集度、冰块面积和几何规则度对冰载荷的影响。     

利用破坏对称性的超导人造原子制备χ型四比特纠缠态

提出了利用在一维传输线共振器中的破坏对称性的超导人造原子来制备χ型四比特纠缠态的方案. 方案中所用到的Δ型三能级人造原子不同于自然的原子, 它可以产生循环跃迁. 经过适当时间的相互作用和简单的操作, 可以得到想要制备的纠缠态. 由于人造原子的激发态和光子态被绝热消除, 所以该方案对于人造原子的自发辐射和传输线共振器的衰减是鲁棒的.     

Boltzmann distribution of free energies in a finite-connectivity spin-glass system and the cavity approach

At sufficiently low temperatures, the configurational phase space of a large spin-glass system breaks into many separated domains, each of which is referred to as a macroscopic state. The system is able to visit all spin configurations of the same macroscopic state, while it can not spontaneously jump between two different macroscopic states. Ergodicity of the whole configurational phase space of the system, however, can be recovered if a temperature-annealing process is repeated an infinite number of times. In a heating-annealing cycle, the environmental temperature is first elevated to a high level and then decreased extremely slowly until a final low temperature T is reached. Different macroscopic states may be reached in different rounds of the annealing experiment; while the probability of finding the system in macroscopic state α decreases exponentially with the free energy F _α (T) of this state. For finite-connectivity spin glass systems, we use this free energy Boltzmann distribution to formulate the cavity approach of Mézard and Parisi [Eur. Phys. J. B, 2001, 20: 217] in a slightly different form. For the ±J spin-glass model on a random regular graph of degree K = 6, the predictions of the present work agree with earlier simulational and theoretical results.      

光子晶体平面波导与脊波导高效耦合技术的研究

利用一维变周期谐振腔阵列和非线性缓变边界，可以实现光波从脊波导到光子晶体平面波导 （PCW）的高效耦合.基于平面波展开法（PWE）和时域有限差分法（FDTD），深入分析和讨 论了普通脊波导、2D-PCW结构和本征模以及工作模式、缓变边界形状等对耦合效率的影响， 从而得出光波从脊波导到2D-PCW、再返回脊波导的统一图景.指出考虑模式转换和采用缓变 边界条件可以极大提高PCW与脊波导间的耦合效率.对PC-PW边界采用线性和非线性缓变结构 进行了仿真，讨论了边界缓变程度对耦合效率的影响.结果表明，采用模式耦合和PC-PW余弦 缓变边界时的耦合效率在较宽的带宽内超过了95%. 关键词： 光子晶体波导 脊波导 PWE FDTD 耦合边界     

Ramanujan-type congruences for broken 2-diamond partitions modulo 3

The notion of broken k-diamond partitions was introduced by Andrews and Paule.Let△k(n)denote the number of broken k-diamond partitions of n.Andrews and Paule also posed three conjectures on the congruences of△2(n)modulo 2,5 and 25.Hirschhorn and Sellers proved the conjectures for modulo 2,and Chan proved the two cases of modulo 5.For the case of modulo 3,Radu and Sellers obtained an infinite family of congruences for△2(n).In this paper,we obtain two infinite families of congruences for△2(n)modulo 3 based on a formula of Radu and Sellers,a 3-dissection formula of the generating function of triangular number due to Berndt,and the properties of the U-operator,the V-operator,the Hecke operator and the Hecke eigenform.For example,we find that△2(243n+142)≡△2(243n+223)≡0(mod 3).The infinite family of Radu and Sellers and the two infinite families derived in this paper have two congruences in common,namely,△2(27n+16)≡△2(27n+25)≡0(mod 3).