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61.
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
62.
63.
5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities. 相似文献
64.
Junxiang Zhang Yabin Dong Haihong Wang Jiangrui Gao 《量子光学学报》2006,12(B08):74-74
The quantum coherence effects of the transition Fe = 2←→Fg = 3 depending on the polarization of the coupling and probe beam are observed in a Cs vapor cell. The splitting of electromagnetically induced transparency (EIT) window is observed when the degeneracy of two-level system is broken using a magnetic field. It is also shown that the splitted transparency points of two of three windows are shifted with the intensity of magnetic field ( i. e. Zeeman splitting in the upper and lower levels ) increasing. On the contrary, when we fix the intensity of magnetic field, and increase the Rabi frequency of the coupling beam, the splitted transparency peaks become wider. A qualitative agreement between experiment and theory is found. 相似文献
65.
Gauss periods give an exponentiation algorithm that is fast for many finite fields but slow for many other fields. The current paper presents a different method for construction of elements that yield a fast exponentiation algorithm for finite fields where the Gauss period method is slow or does not work. The basic idea is to use elements of low multiplicative order and search for primitive elements that are binomial or trinomial of these elements. Computational experiments indicate that such primitive elements exist, and it is shown that they can be exponentiated fast. 相似文献
66.
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
67.
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
68.
In this paper, we shall find the uniquerational price associated with the exchange option. Also, we find the decomposition of Snell envelope and value function of the American exchange option. 相似文献
69.
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
70.
激光诱导荧光探测水体中溶解有机物浓度 总被引:2,自引:2,他引:0
用Nd∶YAG激光器的三倍频355 nm光作为激发光源,根据激光诱导荧光(LIF)方法激发并探测污染水体的荧光光谱.通过对荧光光谱的分析处理研究归一化荧光强度,即450 nm处水中溶解有机物(DOM)峰与405 nm处水的拉曼峰的比值,反演溶解有机物浓度.用商品腐殖酸和去离子水配置成已知浓度的溶液代替标准DOM溶液进行标定,得到回归方程.结果证明,DOM的归一化荧光强度与水体中DOM浓度有较好的线性关系,因此LIF方法是对大面积水域水质进行动态遥测的较理想方法. 相似文献