共查询到20条相似文献,搜索用时 203 毫秒
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基于物理力学理论,利用量子力学方法的IOSA近似计算了He在O2气体中的扩散系数和粘滞系数,计算值与实验值符合较好,比经典计算值更接近实验值。 相似文献
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分别用PW91,B3LYP两种密度泛函方法和全电子高斯基组对β-Si3N4的几何结构进行全优化(包括晶格参数和原子坐标),结果和实验值符合良好. 同时计算了能带结构和态密度. 在此基础上分别用上述两种方法计算了Γ点拉曼振动频率,并按对称性进行分类,将得到的11种拉曼活性模式的频率值与实验值以及其他文献值进行了比较,进一步确定了Ag模式为中等频率,值约459cm-1. 计算结果表明,B3LYP总体计算结果优于PW91. 对于中低频段的拉曼频率,两者与实验值相差最大为2和17cm-1. 对于高频段,两者与实验值相差最大为16和35cm-1. 同时计算了β-Si3N4的Γ点红外振动频率,通过对比实验结果,将其红外光谱进行了归属. 相似文献
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本文基于化学位移加和性理论,建立了一个经验公式,利用所得公式计算了9个化合物的δC值,计算值与文献值符合良好,并对32个化合物的13C NMR化学位移进行了预测。 相似文献
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基于非线性光学频率变换理论,采用已报道的利用非线性光学差频方法产生可调谐太赫兹波的实验条件作为理论分析的实验模型,计算模拟出在不同相位匹配条件下,GaSe和ZnGeP2晶体差频的相位匹配角、走离角、允许角和有效非线性系数,并对计算结果进行了分析比较,总结出对应输出不同太赫兹波长的最佳相位匹配方式.计算结果为利用非线性晶体差频产生可调谐太赫兹辐射的实验研究提供深入和全面的理论基础.
关键词:
太赫兹波
GaSe晶体
2晶体')" href="#">ZnGeP2晶体
差频 相似文献
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依据最弱受约束电子势模型及其微扰修正理论,计算了铍原子1s22pnd1P01(n=3~50)双激发态系列能级和量子亏损.计算结果与已有的实验结果符合得很好. 相似文献
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Zhao-Xi Li 《Frontiers of Physics》2015,10(3):102101
Two recently observed 293Lv (Z = 116) α-decay chains [Eur. Phys. J. A 48, 62 (2012)] are investigated in the framework of covariant density functional theory with PC-PK1, where the pairing correlations are treated by the Bardeen–Cooper–Schrieffer method with a density-independent zerorange force. From the calculated potential energy curves, it is found that two minima always occur, with one having an almost spherical shape and the other exhibiting a large deformed prolate shape. Originating from the ground state and the shape-isomeric state of 293Lv, the two observed α-decay chains are constructed and the calculated Qαvalues are found to be in good agreement with the data. 相似文献
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Scattering solutions of two-body Spinless Salpeter Equation(SSE) are investigated in the center of mass frame with a repulsive, symmetric Hulth′en potential in one spatial dimension. Transmission and reflection coefficients are calculated and discussed. 相似文献
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The quantum theory of dark soliton propagation in fibers is studied based on the linearization approximation. Then the uncertainties in photon number, phase, position (time) and momentum of quantized dark solitons are calculated. Finally, the squeezing of the dark soliton is investigated by using homodyne detection and compared with bright soliton case. 相似文献
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利用基于密度泛函理论下的窗算符技术求解含时薛定谔方法计算了H原子在长脉冲强激光场中能量谱, 并与文献[8]中的动量空间的投影技术方法的计算结果进行了比较。在文献[8]给出的最大光电子能量范围内,我们的计算结果与文献[8]中的计算结果符合得很好,但是我们的计算结果能够给出比文献[8]中能量更高的光电子能谱,光电子能量谱的变化趋势也与实际的物理过程相符。同时我们也给出了最大光电子能量与激光强度关系的经验公式,利用我们的经验公式计算的最大光电子能量与经典计算预测的最大光电子能量符合得很好,这表明们的计算方法可靠,能够给出高精度的计算结果。因此利用基于密度泛函理论下的窗算符方法能很好地用来研究H原子在长脉冲强激光场中的阈上电离的性质。 相似文献
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在纵场磁体电源变流器均流特性分析中,通过对桥臂分段和提取支路分布参数矩阵的方法,建立了大功率变流器桥臂的等效电路模型,计算了各个支路电流和变流器的均流系数。通过变流器的仿真模拟得到了桥臂电流演化,模型的仿真结果与理论计算基本一致,其均流系数均小于1.2的工程设计目标。 相似文献
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Y. Benmimoun A. Bouhemadou R. Khenata A. H. Reshak B. Amrani M. Ameri H. Baltache 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):165-171
The results of first-principles theoretical study of the structural,
electronic and optical properties of SrCl2 in its cubic structure, have
been performed using the full-potential linear augmented plane-wave method
plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this
approach both the local density approximation (LDA) and the generalized
gradient approximation (GGA) are used for the exchange-correlation (XC)
potential. Also we have used the Engel-Vosko GGA formalism, which optimizes
the corresponding potential for band structure calculations. We performed
these calculations with and without spin-orbit interactions. Including
spin-orbit coupling cause to lifts the triple degeneracy at Γ point
and a double degeneracy at X point. Results are given for structural
properties. The pressure dependence of elastic constants and band gaps are
investigated. The dielectric function, reflectivity spectra and refractive
index are calculated up to 30 eV. Also we calculated the pressure and volume
dependence of the static optical dielectric constant. 相似文献
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Analysis of prompt fission neutron spectrum and multiplicity for 237Np(n,f) in the frame of multi-modal Los Alamos model 下载免费PDF全文
The improved version of Los Alamos model with the multi-modal fission approach is used to analyse the prompt fission neutron spectrum and multiplicity for the neutron-induced fission of 237Np. The spectra of neutrons emitted from fragments for the three most dominant fission modes (standard Ⅰ, standard Ⅱ and superlong) are calculated separately and the total spectrum is synthesized. The multi-modal parameters contained in the spectrum model are determined on the basis of experimental data of fission fragment mass distributions. The calculated total prompt fission neutron spectrum and multiplicity are better agreement with the experimental data than those obtained from the conventional treatment of the Los Alamos model. 相似文献
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采用基于密度泛函理论的平面波赝势方法对SnO2:F体系的电子结构进行了第一性原理模拟计算.用广义梯度近似方法优化SnO2:F体系的晶胞结构,计算了体系基态总能.通过确定F掺杂对O的优先替代位置,计算了SnO2:F的能带结构、态密度、分波态密度.分析了F掺杂对SnO2晶体的电子结构和晶体性质及光学吸收边的影响,从理论上得出光学吸收边发生蓝移.对不同掺杂量的体系电子结构进行了分析.
关键词:
F掺杂
2')" href="#">SnO2
电子结构
态密度 相似文献