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21.
22.
采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4;光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1);离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1);并得到了 Murrel-Sorbie 函数. 相似文献
23.
We employ a first-principles plane wave method with the
relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter
(HGH) scheme in the frame of DFT to calculate
the equilibrium lattice parameters and the thermodynamic properties of
AlB2 compound with hcp structure. The obtained lattice parameters are in
good agreement with the available experimental data and those calculated by
others. Through the quasi-harmonic Debye model, obtained successfully are
the dependences of the
normalized lattice parameters a/a0 and c/c0 on pressure P, the normalized
primitive cell volume V/V0 on pressure P, the variation of the thermal
expansion α with pressure P and temperature T, as well as the Debye
temperature \ThetaD and the heat capacity CV on pressure P and
temperature T. 相似文献
24.
M. V. Kartikeyan G. Singh E. Borie B. Piosczyk M. Thumm 《International Journal of Infrared and Millimeter Waves》2006,27(5):657-670
The feasibility of an 84 GHz, 500 kW, CW gyrotron for ECRH on an experimental tokamak will be presented in this paper. Mode
competition and mode selection procedures are carefully investigated by considering various candidate modes and the TE10,4 mode is chosen as the operating mode. A conventional cylindrical cavity resonator with weak input and output tapers and parabolic
roundings is considered for interaction studies. Self-consistent, both single mode and time-dependent, calculations are carried
out and power and efficiencies are computed for a typical set of beam parameters. The results show that an output power of
well over 500 kW, CW and efficiency around 40% can be reached without a depressed collector. 相似文献
25.
This paper presents an instance of using FD-TD method to analyze the aperture field of circular groove guide horn antenna. This process is one part of a hybrid method to solve the radiation field of aperture antenna. To verify the calculated aperture field the radiation pattern is computed from it and compared with the measured one. Good agreement is reached. 相似文献
26.
The object of this note is to prove the followingTheorem Let{a_n}and{b_n}be sequences of real numbers such that0<∑∑a_n~2<+∞and0<∑b_n~2<+∞.Then we have the inequalitysum from m=1 to∞sum from n=1 to∞a_mb_n/m+n<{sum from n=1 to∞(π-θ/n~(1/2)a_n~2}~1/2{sum from n=1 to∞(π-θ/n~(1/2)b_n~2}~1/2 (1)whereθ=3/2~(1/2)-1=1.121320343. 相似文献
27.
A new type of THz waveguides, which employs a solid polyethylene rod as the core and polyethylene tubes in a periodic array of square lattice as the cladding, is proposed. Optical properties of this new THz waveguide, especially in dispersion, confinement loss and single mode property, are investigated in detail with the plane wave expansion method and the beam propagation method. Numerical results demonstrate that the new THz waveguide can reach not only low dispersion but also low confinement loss at single mode propagation. Therefore, the square lattice structure is a better candidate as THz waveguides than the triangular ones. 相似文献
28.
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In developing travel demand models it is generally assumed that the base-year data used in developing the parameters, as well as the forecasted data to be used as independent variables for the design year, are of acceptable quality. The purpose of this paper is to present the application of error propagation theory in assesing the predictive quality of one type of travel demand forecasting model (multinomial logit models) and to demonstrate how error considerations can be used as a tool for identifying the optimal model. The general conclusions of this study are that: (1) it is indeed possible to quantify errors in dependent variables in logit models as a consequence of errors in independent variables; and (2) error consideration can be used as a tool for identifying the optimal model from a set of candidate models. Further research is recommended to develop better insights into the phenomenon of error propagation so that the consideration of errors can be a factor in decisions on model selection. 相似文献