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941.
942.
The dihydrogen-bonded complexes of ethylene and its chlorine derivatives with sodium hydride have been systematically investigated at the MP2/6-311++G(d,p) level. The studied complexes are divided into three groups (including Linear, Five- and Six-membered cyclic structures) based on the optimized structures. The structural, energetic and topological parameters are presented and analysed in terms of their possible correlation with the interaction energies and the intermolecular H?···?H distances. The nature of the electrostatic interaction in this type of dihydrogen bond has also been unveiled by means of atoms in molecules (AIM) and natural bond orbital (NBO) analysis. The effect of ring structure on the dihydrogen bonding systems has been considered by comparing with the corresponding linear structure. NBO analysis suggests that the electron density transfer (EDT) in cyclic structures have dual-channel character. 相似文献
943.
Chang-Chun Ding Shao-Yi Wu Qing-Sheng Zhu Guo-Liang Li Zhi-Hong Zhang Yong-Qiang Xu 《Molecular physics》2013,111(12):1478-1484
The local lattice distortions and the electron paramagnetic resonance (EPR) parameters (g factors, hyperfine structure constants and zero-field splittings) for Cu2+, Mn2+ and Fe3+ in ZnWO4 are theoretically studied based on the perturbation calculations for rhombically elongated octahedral 3d9 and 3d5 complexes. The impurity centres on Zn2+ sites undergo the local elongations of 0.01, 0.002 and 0.013 Å along the C2 axis and the planar bond angle variations of 8.1°, 8.0° and 8.6° for Cu2+, Mn2+ and Fe3+, respectively, due to the Jahn–Teller effect and size and charge mismatch. In contrast to the host Zn2+ site with obvious axial elongation (~0.31 Å) and perpendicular (angular) rhombic distortion, all the impurity centres demonstrate more regular octahedral due to the above local lattice distortions. The copper centre exhibits significant Jahn–Teller reductions for the spin-orbit coupling and orbital angular momentum interactions, characterised by the Jahn–Teller reduction factor J (≈0.29 ? 1). The calculated EPR parameters agree well with the experimental results. The local structures of the impurity centres are analysed in view of the corresponding lattice distortions. 相似文献
944.
Copolymerization of acrylates and styrene (St) with perfluorooctylacyloxyethyl methacrylate (FA) monomer, prepared from the reaction of perfluorooctanoic acid and hydroxymethyl methacrylate, was carried out by solution polymerization. The fluorinated acrylate and St copolymers (PFA) were examined by GPC, FT-IR, and 1H NMR. The surface tension of the PFA solution in N-methyl pyrrolidone was tested by the drop volume method. The results showed that the surface tension of the PFA solution decreased in exponential decay with increase of the PFA concentration, and the surface tension of the solution also decreased with increased addition of the FA monomer in the copolymer at the same concentration. Meanwhile, the adsorption of the PFA macromolecules in the air–solution interface increased and enrichment of the fluorinated segments on the solution surface occurred. The studies of the surface free energy, polarity, fluorine content, and morphology of the PFA films illustrated that the surface free energy and polarity of the PFA films were decreased with the augment of the FA monomer in the copolymers, and that the fluorine content and the surface roughness were increased. The surface free energy of the PFA film was as small as 16.6 mN·m?1. The surface properties of the PFA copolymers obtained by one shot feed during polymerization were superior to those obtained by continuing feed procedure. More fluorine segregation occurred and induced the formation of a fluorine-enriched surface if the PFA copolymer was postheated. The posttreatment was thus beneficial to the improvement of the surface properties of the PFA film. 相似文献
945.
Control of gain and thermal carrier loss profiles for mode optimization in 980-nm broad-area vertical-cavity surface-emitting lasers 下载免费PDF全文
Optical gain and thermal carrier loss distributions regarding current diffusion and various electric contact areas are investigated to improve the near-field modes from the ring-shape to a Gaussian-like configuration for extra-broad-area and oxide-confined vertical-cavity surface-emitting lasers. In this work an equivalent circuit network model is used. The resistance of the continuously-graded distributed Bragg reflectors (DBRs), the current diffusion and the temperature effect due to different electric-contact areas are calculated and analyzed at first, as these parameters affect one another and are the key factors in determining the gain and thermal carrier loss. Finally, the gain and thermal carrier loss distributions are calculated and discussed. 相似文献
946.
A sensitive method to determine the optic axis azimuth of the birefringence element is presented, which is based on laser feedback. The phase difference between the two intensities in birefringence feedback changes with the angle between the optic axis of the birefringence element and laser original polarization. The phase difference is highly sensitive to the relative position of the optic axis and the laser original polarization. This method is used to highly precisely determine the optic axis azimuth, and is able to distinguish between the fast axis and the slow axis of the birefringence element. Theoretical analysis and experimental results are both demonstrated. 相似文献
947.
Numerical analysis of the resonance mechanism of the lumped parameter system model for acoustic mine detection 下载免费PDF全文
The method of numerical analysis is employed to study the resonance mechanism of the lumped parameter system model for acoustic mine detection. Based on the basic principle of the acoustic resonance technique for mine detection and the characteristics of low-frequency acoustics, the “soil-mine” system could be equivalent to a damping “mass-spring” resonance model with a lumped parameter analysis method. The dynamic simulation software, Adams, is adopted to analyze the lumped parameter system model numerically. The simulated resonance frequency and anti-resonance frequency are 151 Hz and 512 Hz respectively, basically in agreement with the published resonance frequency of 155 Hz and anti-resonance frequency of 513 Hz, which were measured in the experiment. Therefore, the technique of numerical simulation is validated to have the potential for analyzing the acoustic mine detection model quantitatively. The influences of the soil and mine parameters on the resonance characteristics of the soil–mine system could be investigated by changing the parameter setup in a flexible manner. 相似文献
948.
Electronic speckle pattern interferometry (ESPI) is a nondestructive, whole-field optical measurement technique. The removal of speckle noise is fundamental to extract measurement information accurately. In this letter, two filtering methods based on the oriented feature of ESPI fringes, i.e., the second-order oriented partial differential equation (SOOPDE) and oriented, regularized quadratic-cost function filtering methods, are first proven to be consistent. An important question in solving partial differential equation, i.e., how to select suitable parameters in an adaptive manner, is then discussed. The computer-simulated and experimentally obtained ESPI fringe patterns and phase map are processed by the SOOPDE filtering model with adaptive selective parameters. The qualitative and quantitative analyses demonstrate that the parameters selected by the adaptive method are effective and suitable for the SOOPDE filtering model. 相似文献
949.
庞加莱截面法是简化分析复杂动力系统运动状态的有效方法.为实现在线方便观测复杂系统的状态,本文设计并实现了三维任意庞加莱截平面电子电路.文章首先详细分析和研究了设计三维任意庞加莱截平面电路的关键性问题,然后分类设计和实现了物理电路.由于蔡氏电路具有丰富的动力学行为,因此以典型的蔡氏电路作为实验待测动力系统,对设计的截平面电路进行了大量的物理实验,测出了蔡氏电路各种状态下的截平面图,以及同一种混沌状态下选取不同截面的测试实验.实验中采用了两种双踪示波器(模拟示波器和数字示波器)在线实测了庞加莱截平面映射和状态图.与此同时,利用Matlab进行了计算机仿真辅助实验.所有实验结果表明设计的庞加莱截平面电路具有实用性和有效性. 相似文献
950.
研究多重散射效应对舰船尾流气泡群光散射强度和偏振特征的影响是舰船光尾流探测以及新型光自导鱼雷研究的基础. 基于矢量Monte Carlo方法建立了舰船尾流气泡群激光后向探测仿真模型, 重点研究了尾流气泡群的多重散射机理,分析了多重散射效应、尾流气泡群密度对回波信号强度和偏振特征的影响规律. 基于粒子碰撞重要性抽样的基本思想, 在传统能量接收方法的基础上, 提出了回波光子偏振贡献接收方法和回波信号偏振信息统计方法, 解决了小视场系统光子返回概率低无法形成回波能量的难题. 构建了模拟尾流气泡群激光散射强度和偏振探测实验平台, 从实验的角度验证了模拟结果的准确性. 实验和模拟结果的一致性表明, 利用回波强度、偏振信息可表征气泡群距离、密度信息, 从而可对舰船尾流特别是低密度尾流进行高精度的探测和辨识.
关键词:
Monte Carlo
偏振
多重散射
气泡 相似文献