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11.
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
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首先在Contingent切锥意义下界定了Banach空间中非空集合的伪切锥和伪凸性的概念,并讨论了相应的性质,然后针对可微优化问题,在广义凸性假设下,建立了最优性条件。 相似文献
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A three-dimensional molecular dynamics (MD) model is utilized to investigate the effect of tool geometry on the deformation process of the workpiece and the nature of deformation process at the atomic-scale. Results show that different states exist between the atomic force microscope (AFM) pin tool and the workpiece surface, i.e. the non-wear state, the ploughing state, the state in which ploughing is dominant and the state in which cutting plays a key role. A relationship between the deformation process of the workpiece and the potential energy variation is presented. The potential energy variation of atoms in different deformed regions in the workpiece such as plastically deformed region, elastically deformed region and the mixed deformation region is different. The features of variations of potential energy are discussed. 相似文献
16.
X. Dong 《Discrete and Computational Geometry》2002,27(1):85-97
We prove that the homotopy types of two naturally defined simplicial complexes are related in the following way: one is homotopy
equivalent to a multiple suspension of the canonical Alexander dual of the other. These simplicial complexes arise in free
resolutions of semigroup rings and modules. The relation between their homotopy types was conjectured by Reiner, and was suggested
by a homological consequence of a result due independently to Danilov and Stanley on canonical modules of normal semigroup
rings. Our proof is purely topological, and gives an alternative proof of their result. We also prove a generalization of
a result of Hochster saying that these rings are Cohen—Macaulay, and indicate a new proof of Ehrhart's reciprocity law for
rational polytopes.
Received October 3, 2000, and in revised form April 2, 2001, and May 10, 2001. Online publication November 7, 2001. 相似文献
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A (w,r) cover‐free family is a family of subsets of a finite set such that no intersection of w members of the family is covered by a union of r others. A (w,r) superimposed code is the incidence matrix of such a family. Such a family also arises in cryptography as the concept of key distribution pattern. In the present paper, we give some new results on superimposed codes. First we construct superimposed codes from super‐simple designs which give us results better than superimposed codes constructed by other known methods. Next we prove the uniqueness of the (1,2) superimposed code of size 9 × 12, the (2,2) superimposed code of size 14 × 8, and the (2,3) superimposed code of size 30 × 10. Finally, we improve numerical values of upper bounds for the asymptotic rate of some (w,r) superimposed codes. © 2004 Wiley Periodicals, Inc. 相似文献
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Neodymium doped bismuth layer structure ferroelectrics (BLSFs) ceramics CaBi4−xNdxTi4O15 (x=0, 0.25, 0.50, 0.75) were prepared by solid-state reaction method. X-ray diffraction pattern showed that single phase was formed when x=0-0.75. The refined lattice parameters showed that a (b) axes decrease at x=0.25 and increase with more Nd3+ dopant. The effects of Nd3+ doping on the dielectric and ferroelectric properties of CaBi4Ti4O15 ceramics are studied. Nd3+ dopant decreased the Curie temperature linearly, and the dielectric loss, tan δ, as well. The remnant polarization of Nd3+ doped CaBi4Ti4O15 ceramics was increased by 80% at x=0.25, while more Nd3+ dopant decreased the remnant polarization. CaBi3.75Nd0.25Ti4O15 ceramics had the largest piezoelectric constant d33. The structure and properties of CaBi4−xNdxTi4O15 ceramics showed that Nd3+ may occupy different crystal locations when Nd3+ content x is less than 0.25 and more than 0.50. 相似文献