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对O原子采用6-311++G*基组,Zr原子采用aug-cc-pVTZ-PP基组,利用密度泛函(B3P86)方法优化得到了ZrO2分子的稳定构型,并研究了不同外电场(0—0.025 a.u.)作用下ZrO2基态分子键长、能量、电荷分布、偶极矩和能级的变化规律.在优化构型的基础上,利用含时密度泛函(TD-B3P86)方法研究了ZrO2分子在外电场作用下前6个激发态的激发能、跃迁波长和振子强度的激发特性.研究结果表明:随着电场强度的增大,Zr—2O的键长增大,而Zr—3O的键长均匀减少,总能量降低,偶极矩增大;最高占据轨道能量基本保持不变,最低未占据轨道和能隙均减小.电场的增大使得激发能减小,各个激发态跃迁波长均发生不同程度的红移现象,因而,利用外电场可以控制ZrO2的发光光谱范围在可见-红外区域扩展. 相似文献
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Manipulating Single-Photon Transport Properties in an Asymmetrical Waveguide Coupled to a Whispering-Gallery Resonator Containing a Two-Level Atom 下载免费PDF全文
A hybrid system containing an asymmetrical waveguide coupled to a whispering-gallery resonator embedded with a two-level atom is designed to investigate single-photon transport properties. The transmission and reflection amplitudes are obtained via the discrete coordinates approach. Numerical simula, tion demonstrates that a tri- frequency photon attenuator is realized by controlling the couplings between the asymmetrical waveguide and the whispering-gallery resonator. The phase shift, group delay and dissipation effects of the transmitted single-photon are also discussed. 相似文献
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Lung A Stuart LM Bosted PE Andivahis L Alster J Arnold RG Chang CC Dietrich FS Dodge WR Gearhart R Gomez J Griffioen KA Hicks RS Hyde-Wright CE Keppel C Kuhn SE Lichtenstadt J Miskimen RA Peterson GA Petratos GG Rock SE Rokni SH Sakumoto WK Spengos M Swartz K Szalata Z Tao LH 《Physical review letters》1993,70(6):718-721
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Vapour-to-Liquid Nucleation in Associating Lennard-Jones Fluids with Multiple Association Sites 下载免费PDF全文
The excess Helmholtz free energy functional for associating Lennard-Jones (L J) fluid is formulated in terms of a weighted density approximation for short-ranged interactions and a Weeks-Chandler-Andersen approximation for long-range attraction. Within the framework of density functional theory, phase equilibria, vapour-liquid surface tension and vapour-liquid nucleation properties including the density profile, work of formation, excess number of particles and critical supersaturation are investigated for associating LJ fluids with different numbers of association sites (M =1,2, 3, 4) per particle. The influences of association energy and association sites on phase equilibria, surface tension and vapour-liquid nucleation properties are discussed. 相似文献
89.
Cheng Wang Qing N. Chan Renlin Zhang Sanghoon Kook Evatt R. Hawkes Guan H. Yeoh Paul R. Medwell 《Journal of nanoparticle research》2016,18(5):127
The thermophoretic sampling of particulates from hot media, coupled with transmission electron microscope (TEM) imaging, is a combined approach that is widely used to derive morphological information. The identification and the measurement of the particulates, however, can be complex when the TEM images are of low contrast, noisy, and have non-uniform background signal level. The image processing method can also be challenging and time consuming, when the samples collected have large variability in shape and size, or have some degree of overlapping. In this work, a three-stage image processing sequence is presented to facilitate time-efficient automated identification and measurement of particulates from the TEM grids. The proposed processing sequence is first applied to soot samples that were thermophoretically sampled from a laminar non-premixed ethylene-air flame. The parameter values that are required to be set to facilitate the automated process are identified, and sensitivity of the results to these parameters is assessed. The same analysis process is also applied to soot samples that were acquired from an externally irradiated laminar non-premixed ethylene-air flame, which have different geometrical characteristics, to assess the morphological dependence of the proposed image processing sequence. Using the optimized parameter values, statistical assessments of the automated results reveal that the largest discrepancies that are associated with the estimated values of primary particle diameter, fractal dimension, and prefactor values of the aggregates for the tested cases, are approximately 3, 1, and 10 %, respectively, when compared with the manual measurements. 相似文献
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