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51.
用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在 相似文献
52.
53.
用射频等离子体方法在玻璃基底上制备的类金刚石(DLC)薄膜,采用离子注入法掺氮,并对掺氮DLC薄膜紫外(UV)辐照前后的性能变化进行了研究。研究结果表明:随氮离子注入剂量及UV辐照时间的增加,位于2 930cm-1附近的SP
3C-H吸收峰明显变小,而位于1 580cm-1附近的SP2C-H吸收峰则明显增强,薄膜的电阻率明显呈下降趋势;随UV辐照时间的增加,位于1 078cm-1附近的Si-O-Si键数量及位于786cm-1附近的Si-C键数量明显增加。即氮离子注入和UV辐照明显改变了DLC薄膜的结构与特性。 相似文献
54.
LI Shufeng LI Qian YANG Xinlin HUANG Wenqiang** State Key Laboratory of Functional Polymer Materials for Adsorption Separation Institute of Polymer Chemistry Nankai University Tianjin China 《Chinese Journal of Reactive Polymers》2004,(Z1)
1. INTRODUCTION The development of efficient polymer-supported catalysts has attracted much attention [1]. For obtaining polymeric catalysts, catalytically active groups were introduced onto polymers mostly by copolymerization of the appropriate monomers bearing the desired catalyticfunctionalities (e.g. imidazole, OH, and COOH) or by modification of preformed polymers.Another possibility involves the attachment of side chains, containing the desired arrangement of functional groups, o… 相似文献
55.
The title compound is a bifunctional receptors including a thiourea group and a crown ether ring. Due to many possible potentials as a new class of reagents for membrane transports,ion-selective electrodes as well as reaction catalysts, the design and synthesis of bifunctional receptors for simultaneous binding of cations and anions is of ongoning interest in srprarnolecular chemistry1-5. In bifunctional receptors, the binding sites for anions and cations are covalently linked so as to exhibit allosteric or cooperative complexation where the binding affinity for anions(cations)is modified as a result of the cation(anion) complexation.Literature[6] reported that the ability of the thiourea group to bind anions is significantly enhanced when Na+ is bound to the crown moiety. To date, however only a few receptors of this class have been reported.6-8In this paper, we report an improved procedure under microwave irradiation that gives higher yields of title compound and needs fewer reaction times than traditional method.The structure of this compound was determined by IR ,element analysis and X-ray analysis.Scheme 1 The reaction equationThe crystal belongs to triclinic crystal system, P-1 space group, a=0.9547(0)nm, b=1.3637(3)nm,c=1.6029(3)nm, α =75.33(3) , β =83.62(3) , γ =70.99(3) ,Z=4,Dc=1.335g/cm3,F(000)=816,R1= 0.0557 ,wR2=0.1281. It is assembled into a three-dimensionalsupramolecule by intermolecular hydrogen bonds. 相似文献
56.
We give a criterion to decide if a given w-homogeneous derivation on A?k[X1,X2,X3] is locally nilpotent. We deduce an algorithm which decides if a k-subalgebra of A, which is finitely generated by w-homogeneous elements, is the kernel of some locally nilpotent derivation. 相似文献
57.
Ramesh Sharma 《Journal of Geometry》2003,78(1-2):156-167
Contact hypersurfaces of a Kaehler manifold have been
characterized and classified, assuming the second fundamental form to be
Codazzi (in particular, parallel). We have also discussed the special
cases when the ambient space is a (i) Calabi-Yau manifold and (ii) a
complex space-form. 相似文献
58.
59.
S. Pumplün 《manuscripta mathematica》1998,97(1):93-108
For a Brauer–Severi variety X over a field k of characteristic not two, every symmetric bilinear space over X up to Witt equivalence is defined over k.
Received: 2 February 1998 相似文献
60.
Modifying complex plane rotations, we derive a new Jacobi-type algorithm for the Hermitian eigendecomposition, which uses only real arithmetic. When the fast-scaled rotations are incorporated, the new algorithm brings a substantial reduction in computational costs. The new method has the same convergence properties and parallelism as the symmetric Jacobi algorithm. Computational test results show that it produces accurate eigenvalues and eigenvectors and achieves great reduction in computational time.The work of this author was supported in part by the National Science Foundation grant CCR-8813493 and by the University of Minnesota Army High Performance Computing Research Center contract DAAL 03-89-C-0038.The work of this author was supported in part by the University of Minnesota Army High Performance Computing Research Center contract DAAL 03-89-C-0038. 相似文献