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121.
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
122.
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
123.
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
124.
We prove that the holomorphic unipotent Jacobian conjecture is valid when n = 3. 相似文献
125.
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
126.
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
128.
Qipeng Guo Fei Chen Ke Wang Ling Chen 《Journal of Polymer Science.Polymer Physics》2006,44(21):3042-3052
An amphiphilic poly(ethylene oxide)‐block‐poly(dimethylsiloxane) (PEO–PDMS) diblock copolymer was used to template a bisphenol A type epoxy resin (ER); nanostructured thermoset blends of ER and PEO–PDMS were prepared with 4,4′‐methylenedianiline (MDA) as the curing agent. The phase behavior, crystallization, hydrogen‐bonding interactions, and nanoscale structures were investigated with differential scanning calorimetry, Fourier transform infrared spectroscopy, transmission electron microscopy, and small‐angle X‐ray scattering. The uncured ER was miscible with the poly(ethylene oxide) block of PEO–PDMS, and the uncured blends were not macroscopically phase‐separated. Macroscopic phase separation took place in the MDA‐cured ER/PEO–PDMS blends containing 60–80 wt % PEO–PDMS diblock copolymer. However, the composition‐dependent nanostructures were formed in the cured blends with 10–50 wt % PEO–PDMS, which did not show macroscopic phase separation. The poly(dimethylsiloxane) microdomains with sizes of 10–20 nm were dispersed in a continuous ER‐rich phase; the average distance between the neighboring microdomains was in the range of 20–50 nm. The miscibility between the cured ER and the poly(ethylene oxide) block of PEO–PDMS was ascribed to the favorable hydrogen‐bonding interaction. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3042–3052, 2006 相似文献
129.
130.
Jin-Wei Shi Chi-Kuang Sun 《Lightwave Technology, Journal of》2002,20(11):1942-1950
We present the theory and design of a tapered line distributed photodetector (TLDP). In the previously demonstrated velocity-matched distributed photodetector (VMDP), high electrical bandwidth is achieved by proper termination in the input end to absorb reverse traveling waves, sacrificing one-half of the quantum efficiency. By utilizing the tapered line structure and phase matching between optical waves and microwaves in our analyzed structure, a traveling-wave photodetector is more realizable and ultrahigh bandwidth can be attained due to removal of the extra input dummy load that sacrifices one-half of the total quantum efficiency. To investigate the advantages of TLDP over VMDP, we calculate their electrical bandwidth performances by using an analytic photodistributed current model. We adopted low-temperature-grown (LTG) GaAs-based metal-semiconductor-metal (MSM) traveling-wave photodetectors as example unit active devices in the analytic bandwidth calculation for their high-speed and high-power performances. Both VMDP and TLDP in our simulation are assumed to be transferred onto glass substrates, which would achieve high microwave velocity/impedance and make radiation loss negligible. The simulated bandwidth of a properly designed LTG GaAs MSM TLDP is /spl sim/325 GHz, which is higher than the simulated bandwidth of the LTG GaAs MSM VMDP with an open-circuit input end (/spl sim/240 GHz) and is almost comparable to the simulated bandwidth of an input-terminated LTG GaAs MSM VMDP (/spl sim/330 GHz). This proposed method can be applied to the design of high-bandwidth distributed photodetectors for radio-frequency photonic systems and optoelectronic generation of high-power microwaves and millimeter waves. 相似文献