Extended X‐ray absorption fine structure and multiple‐scattering simulation of nickel dithiolene complexes Ni[S2C2(CF3)2]2n (n = −2, −1, 0) and an olefin adduct Ni[S2C2(CF3)2]2(1‐hexene)

A series of Ni dithiolene complexes Ni[S₂C₂(CF₃)]₂ⁿ (n = ?2, ?1, 0) ( 1 , 2 , 3 ) and a 1‐hexene adduct Ni[S₂C₂(CF₃)₂]₂(C₆H₁₂) ( 4 ) have been examined by Ni K‐edge X‐ray absorption near‐edge structure (XANES) and extended X‐ray absorption fine‐structure (EXAFS) spectroscopies. Ni XANES for 1 – 3 reveals clear pre‐edge features and approximately +0.7 eV shift in the Ni K‐edge position for `one‐electron' oxidation. EXAFS simulation shows that the Ni—S bond distances for 1 , 2 and 3 (2.11–2.16 Å) are within the typical values for square planar complexes and decrease by ～0.022 Å for each `one‐electron' oxidation. The changes in Ni K‐edge energy positions and Ni—S distances are consistent with the `non‐innocent' character of the dithiolene ligand. The Ni—C interactions at ～3.0 Å are analyzed and the multiple‐scattering parameters are also determined, leading to a better simulation for the overall EXAFS spectra. The 1‐hexene adduct 4 presents no pre‐edge feature, and its Ni K‐edge position shifts by ?0.8 eV in comparison with its starting dithiolene complex 3 . Consistently, EXAFS also showed that the Ni—S distances in 4 elongate by ～0.046 Å in comparison with 3 . The evidence confirms that the neutral complex is `reduced' upon addition of olefin, presumably by olefin donating the π‐electron density to the LUMO of 3 as suggested by UV/visible spectroscopy in the literature.     

520nm泵浦780nm+1560nm双共振光学参量振荡器

我们在实验中演示了520nm单频绿光泵浦的基于周期极化磷酸钛氧钾(PPKTP)晶体的780nm+1560nm双共振光参量振荡器,高效制备780nm+1 560nm连续可调谐双色下转换光场。该参量振荡器可输出93.3 mW的1 560nm单频激光和44.6mW的780nm单频激光。通过改变PPKTP晶体的温度所得到的波长粗调范围为:信号光1 529.81nm~1 573.83nm(~44nm),闲置光788.26nm~777.20nm(~11nm);通过连续调谐520nm泵浦激光频率初步得到的闲置光在780.24nm(铷原子D2线)处频率连续调谐范围约1.6GHz。     

Selective etching of ZnTe in HF:H2O2:H2O solution: Interpretation of extended defect‐related etch figures

HF:H₂O₂:H₂O solution (40%wt.HF: 30wt.%H₂O₂: H₂O, 3:2:1 by volume) was used to reveal extended defects (line, face and volume defects) in bulk ZnTe crystals grown from Te solution. The etch patterns were analyzed based on their size, shape and distribution. The etch figures, both in the shape of pits and hillocks with high resolution, show forms controlled by the symmetries of the respective faces were produced. Two different sizes of pits were observed, the larger‐size pits correspond to dislocations penetrating the surface, however, the smaller‐size texture pits are produced on the defect‐free region, which serve as standard pits on respect faces. The face defects, such as grain boundaries, sub‐grain boundaries, dislocation walls, twins and stacking faults, can be all displayed clearly. Another essential feature of the etchant is that, it can effectively dissolve Te‐rich phase (Te inclusion/precipitates), which makes it promising to reveal the shape of this volume defect.     

A mathematical discussion of Pons Viver's implementation of Löwdin's spin projection operator

Recently, the molecular electronic structure theories for efficiently treating static (or strong) correlation in a black-box manner have attracted much attention. In these theories, a spin projection operator is used to recover the spin symmetry of a broken-symmetry Slater determinant. Very recently, Pons Viver proposed the practical and exact implementation of Löwdin's spin projection operator (Int. J. Quantum Chem. 2019, 119, e25770). In the present study, we attempt to supply mathematical proofs to Pons Viver's proposals and show a condition for establishing Pons Viver's implementation. Moreover, we explicitly derive the (spin projected) extended Hartree-Fock (EHF) equations on the basis of the model of common orbitals (ie, closed-shell orbitals used in the restricted open-shell Hartree-Fock (ROHF) method), which was combined by Pons Viver with the EHF method.     

The Use of Constituent Spectra and Weighting in Extended Multiplicative Signal Correction in Infrared Spectroscopy

Extended multiplicative signal correction (EMSC) is a widely used preprocessing technique in infrared spectroscopy. EMSC is a model-based method favored for its flexibility and versatility. The model can be extended by adding constituent spectra to explicitly model-known analytes or interferents. This paper addresses the use of constituent spectra and demonstrates common pitfalls. It clarifies the difference between analyte and interferent spectra, and the importance of orthogonality between model spectra. Different normalization approaches are discussed, and the importance of weighting in the EMSC is demonstrated. The paper illustrates how constituent analyte spectra can be estimated, and how they can be used to extract additional information from spectral features. It is shown that the EMSC parameters can be used in both regression tasks and segmentation tasks.     

自启动的非归零/归零码和光电时钟信号发生器及码型转换

采用双波长注入一包含伪随机码发生器与相位调制器的光电振荡器可以同时得到非归零(NRZ)码,归零(RZ)码以及光,电时钟信号输出。该方案使用了光域耦合的双环路结构,在不增加有源器件的条件下实现边模抑制。相位调制器用于反馈调制并同时实现占空比可调的非归零码到归零码的转换。双波长的注入排除了编码信号在振荡器中引入的非时钟频率成分。实验给出了10 Gb/s工作速率下的结果,得到了抖动为637 fs的光信号输出。转换得到的归零码信号占空比约为33%。输出电时钟信号的相位噪声在频偏10 kHz处为-109 dBc/Hz,边模抑制比为58 dB。     

高铁锻钢制动盘热疲劳裂纹扩展仿真及寿命评价

巨大的制动热能导致高铁制动盘面出现热斑或热点,形成沿径向扩展的热疲劳裂纹,严重危及行车安全.通过仿真获得热疲劳裂纹扩展规律,据此制定出合适、经济的检测周期,具有重要意义.基于断裂力学理论,采用扩展有限单元法和自主研发的裂尖网格加密技术,得到热点形成规律,植入半椭圆形裂纹进行热疲劳断裂仿真,得到制动速度为400 km/h...     

受迫振动非线性特性的教学拓展

受迫振动在大学物理和大学物理实验中均是重点教学内容,为了使学生更加深入理解受迫振动的非线性特性,本文基于波耳共振仪所涉及的非线性因素和实验数据,对受迫振动方程进行非线性修正,利用数值分析探讨其非线性特性.通过引入硬弹簧型杜芬方程,探讨系统由周期性运动进入混沌状态的演化,将受迫振动中相对稳定的平衡点与奇异吸引子进行类比,...     

变时滞Hopfield神经网络的全局吸引性和全局指数稳定性

对一类具时滞的Hopfeild型神经网络模型,在非线性神经元激励函数只要求满足Lipschitz连续的条件下,利用推广的Halanay时延微分析不等式、Dini导数以及泛函微分析技术,给出了这类模型的平衡点全局指数稳定性和全局吸引性的充分条件,这些条件易于检验,且改进和推广了前人的结论.此外,此文给出了研究神经网络模型的全局吸引性的微分不等式比较方法.     

考虑时滞效应与均值-方差效用的非零和投资与再保险博弈

在考虑时滞效应的影响下研究了非零和随机微分投资与再保险博弈问题.以最大化终端绝对财富和相对财富的均值-方差效用为目标,构建了两个相互竞争的保险公司之间的非零和投资与再保险博弈模型,分别在经典风险模型和近似扩散风险模型下探讨了博弈的Nash均衡策略.借助随机控制理论以及相应的广义Hamilton-Jacobi-Bellm...