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71.
72.
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 . 相似文献
73.
This paper undertakes a systematic treatment of the low regularity local wellposedness and ill-posedness theory in Hs andHs for semilinear wave equations with polynomial nonlinearity in u and (e)u. This ill-posed result concerns the focusing type equations with nonlinearity on u and (e)tu. 相似文献
74.
It is widely accepted that next-generation networks will provide guaranteed services, in contrast to the “best effort” approach today. We study and analyze queueing policies for network switches that support the QoS (Quality of Service) feature. One realization of the QoS feature is that packets are not necessarily all equal, with some having higher priorities than the others. We model this situation by assigning an intrinsic value to each packet. In this paper we are concerned with three different queueing policies: the nonpreemptive model, the FIFO preemptive model, and the bounded delay model. We concentrate on the situation where the incoming traffic overloads the queue, resulting in packet loss. The objective is to maximize the total value of packets transmitted by the queueing policy. The difficulty lies in the unpredictable nature of the future packet arrivals. We analyze the performance of the online queueing policies via competitive analysis, providing upper and lower bounds for the competitive ratios. We develop practical yet sophisticated online algorithms (queueing policies) for the three queueing models. The algorithms in many cases have provably optimal worst-case bounds. For the nonpreemptive model, we devise an optimal online algorithm for the common 2-value model. We provide a tight logarithmic bound for the general nonpreemptive model. For the FIFO preemptive model, we improve the general lower bound to 1.414, while showing a tight bound of 1.434 for the special case of queue size 2. We prove that the bounded delay model with uniform delay 2 is equivalent to a modified FIFO preemptive model with queue size 2. We then give improved upper and lower bounds on the 2-uniform bounded delay model. We also show an improved lower bound of 1.618 for the 2-variable bounded delay model, matching the previously known upper bound. 相似文献
75.
This paper is devoted to a detailed theoretical study of an ion pair SN2 reaction LiNCO+CH3F in the gas phase and in solution at the level of MP2(full)/6-31+G**//HF/6-31+G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state. 相似文献
76.
TANG Chen ZHANG Fang YAN Hai-Qing CHEN Zhan-Qing LUO Tao 《理论物理通讯》2005,44(3):435-439
We develop the three-step explicit and implicit schemes of exponential fitting methods. We use the three- step explicit exponential fitting scheme to predict an approximation, then use the three-step implicit exponential fitting scheme to correct this prediction. This combination is called the three-step predictor-corrector of exponential fitting method. The three-step predictor-corrector of exponential fitting method is applied to numerically compute the coupled nonlinear Schroedinger equation and the nonlinear Schroedinger equation with varying coefficients. The numerical results show that the scheme is highly accurate. 相似文献
77.
Xuding Zhu 《Journal of Graph Theory》2005,48(3):186-209
For 1 ≤ d ≤ k, let Kk/d be the graph with vertices 0, 1, …, k ? 1, in which i ~j if d ≤ |i ? j| ≤ k ? d. The circular chromatic number χc(G) of a graph G is the minimum of those k/d for which G admits a homomorphism to Kk/d. The circular clique number ωc(G) of G is the maximum of those k/d for which Kk/d admits a homomorphism to G. A graph G is circular perfect if for every induced subgraph H of G, we have χc(H) = ωc(H). In this paper, we prove that if G is circular perfect then for every vertex x of G, NG[x] is a perfect graph. Conversely, we prove that if for every vertex x of G, NG[x] is a perfect graph and G ? N[x] is a bipartite graph with no induced P5 (the path with five vertices), then G is a circular perfect graph. In a companion paper, we apply the main result of this paper to prove an analog of Haj?os theorem for circular chromatic number for k/d ≥ 3. Namely, we shall design a few graph operations and prove that for any k/d ≥ 3, starting from the graph Kk/d, one can construct all graphs of circular chromatic number at least k/d by repeatedly applying these graph operations. © 2005 Wiley Periodicals, Inc. J Graph Theory 48: 186–209, 2005 相似文献
78.
在程序升温条件下 ,用DSC研究了标题化合物的放热分解反应动力学 .用线性最小二乘法、迭代法以及二分法与最小二乘法相结合的方法 ,以积分方程、微分方程和放热速率方程拟合DSC数据 .在逻辑选择建立了微分和积分机理函数的最可几一般表达式后 ,用放热速率方程得到相应的表观活化能 (Ea)、指前因子 (A)和反应级数 (n)的值 .结果表明 :该反应的微分形式的经验动力学模式函数、Ea 和A值分别为 (1-α) 0 .44、2 30 .4kJ/mol和 10 18.16s-1.借助加热速率和所得动力学参数值 ,提出了标题化合物放热分解反应的动力学方程 .该化合物的热爆炸临界温度为 30 2 .6℃ .上述动力学参数对分析、评价标题化合物的稳定性和热变化规律十分有用 . 相似文献
79.
A lithium(I) coordination polymer has been formed from LiClO4 and the 2,2′‐bipyrimidine (bpym) ligand in which each square pyramidal lithium(I) atom is coordinated in the basal plane by four nitrogen donor atoms derived from two bpym ligands and one water molecule at the apical position. These are connected into a layer structure via hydrogen‐bonding interactions involving the perchlorate anions. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
80.
A 2D HgII coordination polymer containing ligands 1,2,4‐triazole (Htrz) and thiocyanate, [Hg(μ3‐trz)(SCN)]n ( 1 ) has been synthesized and characterized by elemental analysis and IR spectroscopy. The single‐crystal X‐ray data show the coordination number of Hg atoms is four and the ligand trz? acts as a three‐fold donor. The thermal stability of compound 1 was studied by thermal gravimetric and differential thermal analyses. The composition and formation of the complex in methanol solution were found to be in support of its solid state structure. 相似文献