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铁分子Fe2的自旋极化效应

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.     

Structural and thermodynamic properties of AlB2 compound

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 \Theta_D and the heat capacity C_V on pressure P and temperature T.     

(111)择优取向的Pb(Zr0.52Ti0.48)O3铁电薄膜的制备及研究

选用不同浓度的Pb(Zr_0.52Ti_0.48)O₃溶胶，用Sol-gel法在Pt/Ti/SiO₂/Si基片上沉积一层厚度不同的Pb(Zr_0.52Ti_0.48)O₃ (PZT52)过渡层，经400℃烘烤、550℃退火等程序后，再用Sol-gel法在PZT52过渡层上沉积Pb(Zr_0.52Ti_0.48)O _{关键词： PZT铁电薄膜 择优取向 过渡层 剩余极化强度}     

A finite model property for RMImin

It is proved that the variety of relevant disjunction lattices has the finite embeddability property. It follows that Avron's relevance logic RMI _min has a strong form of the finite model property, so it has a solvable deducibility problem. This strengthens Avron's result that RMI _min is decidable. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

高折射率椭圆芯布拉格光纤的偏振特性

应用带完全匹配层边界条件的全矢量有限元方法,分析了高折射率椭圆芯布拉格光纤的偏振特性,详细讨论了光纤结构参量对模式双折射度以及群速度走离的影响,结果发现:高折射率椭圆芯布拉格光纤的模式双折射度可达10-2量级,比传统保偏光纤至少高出一个量级,并且表现出不同于传统保偏光纤的群速度走离特性;在保持较高双折射度的同时,通过合理的结构设计,可在一定的波长处灵活地获得较大的群速度走离或零走离特性,具有重要的潜在应用价值;最后,简要分析了低折射率区域的折射率变化对偏振特性的影响;研究结果有助于设计高性能的微结构保偏光纤。     

醇+N-甲基哌嗪二元体系的体积性质

采用振荡管式数字密度计分别测定甲醇、乙醇、正丙醇、异丙醇、丁正醇和异丁醇与N-甲基哌嗪组成的二元体系在298.15K下的密度，计算了超额摩尔体积、超额偏摩尔体积、表观摩尔体积、偏摩尔体积等体积性质，从分子相互作用角度讨论了这些二元体系的体积性质的变化规律，为N-甲基哌嗪的开发和研究提供基础数据和信息。     

Compulsorily Phase Locked Interferometer Using Orthogonally Polarized Light Source of a Modulated LD with High Extinction Ratio

This paper describes a compulsorily phase locked differential interferometer using an orthogonally polarized light source of a modulated LD with high extinction ratio to reduce non-linearity of the interferometer caused by polarization cross-talk. The current modulated LD is used as a light source to make the interferometer compact and for the scanning phase of the interferometer. The interferometer is operated compulsorily at the maximum inclination point of the fringe intensity curve by fringe scanning and an electric system. A Wollaston prism of high extinction ratio (50 dB) is used to combine the polarizing beams and to make the polarization cross-talk very small. In one light source the polarized output beams are on the same propagation axis; in the other they have a small crossing angle (2.5 mrad ∼ 10 mrad) to completely exclude non-linearity of the interferometer causded by polarization cross-talk. Using jets of a gas mixture of nitrogen and ethylene, this interferometer was demonstrated to be useful in detecting the photothermal effect of a photothermal velocimeter under phase fluctuation in a turbulent flow.     

Co-P非晶态合金电子性质和局域结构的理论研究

根据Co P非晶态合金结构的短程有序和结构中可能存在P -P相互作用的实验事实 ,选择了单磷原子簇模型ConP(n =1～ 5 )和双磷原子簇模型ConP2 (n =1～ 4 ) ,用密度泛函理论方法对其进行计算 .结果表明 ,在单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型体系中 ,Co原子供给P原子电子 ,与电负性规则一致 ,同时Co和P之间具较强化学作用 ,可以形成稳定的原子簇 ;而在双磷和单磷原子簇Co5P( 1) 模型体系中 ,形成的原子簇不稳定 ,采用单磷Co2 P( 2 ) 、Co3 P( 1) 及Co4P( 2 ) 模型能较好地反映Co P非晶态合金的结构特点 .     

New FIR laser lines and frequency measurements for optically pumped CD3OH

Twenty new cw FIR laser lines in CD₃OH, optically pumped by a CO₂ laser, are reported. The frequencies of 39 of the stronger laser lines were measured relative to stabilized CO₂ lasers with a fractional uncertainty, as determined by the reproducibility of the FIR frequency itself, of 2 parts in 10⁷.Contribution of the U.S. Government, not subject to copyright.