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能带是决定固体特性的头等重要的因素。我们用光谱方法对单相YBa2Cu2Ox高T。超导体进行了研究,测量了样品的反射-吸收谱、Raman光谱和荧光光谱.其350和500nm吸收带以及390nm,560nm荧光峰来自晶格中Cu+发光中心,是跃迁过程1A1g(3d10)-1Eg和~3Eg(3d94s1)。其720nm和860nm荧光峰来自Cu2+发光中心,是由于自由离子光谱项2D在八面体晶场、正交晶系晶场中分裂为5个能级之间的跃迁。此外,还有一些光谱可能来自晶格中Cu3+发光中心,其481cm-1和551cm-1声子对说明了312cm-1处声子对与电子系统是强耦合。 相似文献
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本文研究了俘获于掺杂VO++离子的(NH4)2Zn(SO4)2·6H2O单晶中NH3+自由基离子的ESR.从实验上分别测出π电子自由基NH3+的14N和15N核超精细分裂.结果表明,氮核超精细偶合张量具有近似于圆柱形对称。对于15N来说,A11=44.8,A22=19.3,A33=17.8高斯.对于14N来说,A11=31.1,A22=12.5,A33=11.8高斯.在室温下,NH3+自由基绕A11方向作圆锥体运动.文中最后讨论了NH3+自由基离子的可能生成机理。 相似文献
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Auslender, Cominetti and Haddou have studied, in the convex case, a new family of penalty/barrier functions. In this paper, we analyze the asymptotic behavior of augmented penalty algorithms using those penalty functions under the usual second order sufficient optimality conditions, and present order of convergence results (superlinear convergence with order of convergence 4/3). Those results are related to the analysis of pure penalty algorithms, as well as augmented penalty using a quadratic penalty function. Limited numerical examples are presented to appreciate the practical impact of this local asymptotic analysis.This research was partially supported by NSERC grant OGP0005491 相似文献
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C A Merlic M M Miller B N Hietbrink K N Houk 《Journal of the American Chemical Society》2001,123(21):4904-4918
A computational and experimental study of additions of electrophiles, nucleophiles, and radicals to tricarbonylchromium-complexed arenes is reported. Competition between addition to a complexed arene and addition to a noncomplexed arene was tested using 1,1-dideuterio-1-iodo-2-((phenyl)tricarbonylchromium)-2-phenylethane. Reactions under anionic and cationic conditions give exclusive formation of 1,1-dideuterio-1-((phenyl)tricarbonylchromium)-2-phenylethane arising from addition to the complexed arene. Radical conditions (SmI(2)) afford two isomeric products, reflecting a 2:1 preference for radical addition to the noncomplexed arene. In contrast, intermolecular radical addition competition experiments employing ketyl radical addition to benzene and (benzene)tricarbonylchromium show that addition to the complexed aromatic ring is faster than attack on the noncomplexed species by a factor of at least 100,000. Density functional theory calculations using the B3LYP method, employing a LANL2DZ basis set for geometry optimizations and a DZVP2+ basis set for energy calculations, for all three reactive intermediates showed that tricarbonylchromium stabilizes all three types of intermediates. The computational results for anionic addition agree well with established chemistry and provide structural and energetic details as reference points for comparison with the other reactive intermediates. Intermolecular radical addition leads to exclusive reaction on the complexed arene ring as predicted by the computations. The intramolecular radical reaction involves initial addition to the complexed arene ring followed by an equilibrium leading to the observed product distribution due to a high-energy barrier for homolytic cleavage of an exo bond in the intermediate cyclohexadienyl radical complex. Mechanisms are explored for electrophilic addition to complexed arenes. The calculations strongly favor a pathway in which the cation initially adds to the metal center rather than to the arene ring. 相似文献
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PARALLEL AUXILIARY SPACE AMG FOR H(curl) PROBLEMS 总被引:2,自引:0,他引:2
In this paper we review a number of auxiliary space based preconditioners for the second order definite and semi-definite Maxwell problems discretized with the lowest order Nedelec finite elements. We discuss the parallel implementation of the most promising of these methods, the ones derived from the recent Hiptmair-Xu (HX) auxiliary space decomposition [Hiptmair and Xu, SIAM J. Numer. Anal., 45 (2007), pp. 2483-2509]. An extensive set of numerical experiments demonstrate the scalability of our implementation on large-scale H(curl) problems. 相似文献