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41.
Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively. 相似文献
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JIAHong-bo CHENBao-xue ZHOUJian-zhong ZHAODe-xir LUHong-liang YUANYi-fang ISOMamoru 《半导体光子学与技术》2004,10(1):21-27
Based on the measurement of dispersion characteristic and birefractive index of the fluorinated polyimide film,a statistical optimum design method is proposed and used to realize the design of 32-and 36-wavelengths optical waveguide wavelength-interleave coupler (i,e.,interleaver) with the optimization of polarization fluctuation and wavelength interval of 0.8nm at 1550nm. The largest cross coupling ratios of the two interleavers are respectively less than 1.8% and 3.5%, while the least through coupling ratios are respectively greater than 98. 2% and 96. 5%. The output differences due to polarization fluctuation are less than 1.7% and 3.2% 相似文献
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根据耦合非线性薛定谔方程 ,本文研究了偏振模色散如何影响各种码型的频谱 ,分析了滑频滤波器和固定滤波器对偏振模色散的补偿作用。研究结果表明 :偏振模色散对不同码型的频谱影响是不一样的 ,对色散管理孤子的频谱影响最大 ,产生新的频率分量也最多 ,而且每个新频率分量都较强 ,比入射频谱展宽许多 ;滑频滤波器和固定滤波器对偏振模色散都具有补偿作用 ,使最大可传输距离成倍增加 ,两种滤波器对偏振模色散的补偿作用相差较小 ;但是对色散管理孤子系统中的偏振模色散补偿效果最佳。 相似文献
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Pyroelectricity and Spontaneous Polarization in [111] Oriented 0.955 Pb(Zn1/3Nb2/3)O3-0.045PbTiO3 Single Crystals
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We report that the measurements of the pyroelectric current of the pre-poled [111]-oriented 0.955 Pb(Zn1/3Nb2/3) O3-0.045 PbTiO3 (PZN-4.5%PT) single crystals can shed some light on the phase transition and spontaneous polarization characters of this material in a similar way to measures of remanent polarization and dielectric properties. The pyroelectric current is measured and the corresponding spontaneous polarization is calculated as a function of temperature with various poling fields added during cooling the sample from 200℃ to room temperature. Critical electric field of 0.061 k V/cm is found to be essential to induce the intermediate ferroelectric orthorhombic phase between the ferroelectric rhombohedral and tetragonal phases. Below the critical field, the polarization increases almost linearly with the increase of poling field. At the critical field, the polarization at 30OC increases abruptly from 14μC/cm^2 for a poling field of O.06kV/cm to 29.5μC/cm^2 for a poling field of 0.061 kV/cm, and afterwards, increases slowly and saturates to 31 μC/cm^2 for poling fields beyond 0.55 kV/cm. 相似文献
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Effects of External Electric Field on Ferroelectric Superlattice with Two Alternating Layers
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The effects of the external electric field on the ferroelectric superlattice with two alternating layers have been studied using the transverse Ising model based on the effective-field theory with the differential technique. The hysteresis loops and susceptibility of the system have been given. The stronger the external electric field, the smaller the susceptibility, reflecting that the polarization is weaker. 相似文献