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81.
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
82.
83.
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
84.
85.
Comparing with the exact solutions of the model system of one and two particles coupled to an axial rotor, the quality of the semi classical tilted axis cranking approximation is investigated. Extensive comparisons of the energies and M1 and E2 transition probabilities are carried out for the lowest bands. Very good agreement is found, except near band crossings. Various recipes to take into account finite K within the frame of the usual principal axis cranking are included into the comparison. A set of rules is suggested that permits to construct the excited bands from the cranking configurations, avoiding spurious states. 相似文献
86.
对用磷酸脲的结晶母液合成的氮-磷膨高效胀型阻燃剂性能进行了研究,测定了经该阻燃剂处理后的木材的耐火性能和使用性能。实验结果表明,该阻燃剂具有良好的木材阻燃性能,用该阻燃剂处理后的木材各项综合性能均较理想,是一种高效的木材阻燃剂,可以广泛用于木材阻燃。 相似文献
87.
基于相对论平均场理论,研究了各种相互作用参数组(NL1、NL3、NLSH、TM1和GL-97)对中子星物质的性质和中子星整体结构的影响.发现参数组NL1、NL3和NLSH所给出的中子星内部的介子场强度、物质的组成比例、物态方程和中子星的整体特点基本相同,但与TM1和GL-97之间有较大的差别.相对于其他参数组,GL-97给出的介子场强度最弱,中子星的相对数密度最大,物态方程也最软,同时采用GL-97参数组计算的中子星的最大质量也最小. 相似文献
88.
Wang Qing-Lun Zhao Bin Liao Dai-Zheng Yan Shi-Ping Cheng Peng Jiang Zong-Hui 《Transition Metal Chemistry》2003,28(3):326-330
The copper(II) complex Na2[Cu(pba)] · 6H2O has been synthesized and its structure determined. It consists of a novel two-dimensional network of [Cu(pba)]2– anions connected to each other through the sodium ion as a bridge. Spectroscopic and magnetic properties have been measured and a spin distribution calculation has been carried out with the GAUSSIAN-94. Theoretical calculations indicate the rather larger spin density on nitrogen atoms should be responsible for the satellite lines appearing beside the main hyperfine coupling signs of copper(II). The antiferromagnetic interaction may be due to the intermolecular interaction and/or different copper(II) ions through the Na+ bridge in the same layer. 相似文献
89.
High-density event-related potentials (ERPs) were measured when participants were required to evaluate oneself, significant others (father and mother) and the most familiar public figures (Lei Feng and Jiang Qing) based on trait adjectives. There were three referential conditions and a non-referential control condition including self-evaluation (SE), significant other-evaluation (SOE), general other-evaluation (GOE), and semantic positivity-evaluation (SPE). The behavioral data showed that RTs to GOE condition were longer than the other three conditions. Scalp ERP analysis revealed that (1) SPE condition elicited a more negative N2 than SE condition, which was associated with inhibition of responses; (2) SE condition elicited a more positive P300 than SPE condition, which was an index of attention to self-relevant stimuli; (3) there was no difference on the amplitude and latency of P300 between SE and SOE conditions, which reflected that the concept of “self” included intimate others (e.g., father and mother) in Chinese culture. 相似文献
90.
Briand et al. (Electron. Comm. Probab. 5 (2000) 101–117) gave a counterexample and proposition to show that given g,g-expectations usually do not satisfy Jensen's inequality for most of convex functions. This yields a natural question, under which conditions on g, do g-expectations satisfy Jensen's inequality for convex functions? In this paper, we shall deal with this question in the case that g is convex and give a necessary and sufficient condition on g under which Jensen's inequality holds for convex functions. To cite this article: Z. Chen et al., C. R. Acad. Sci. Paris, Ser. I 337 (2003). 相似文献