RuH2和RuN2电子组态与光谱性质的从头计算

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     

含氮类金刚石薄膜的紫外辐照研究

 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。     

CATALYSIS OF POLYSTYRENE N-HYDROXYL SULFONAMIDE FOR ESTERIFICATION OF BUTANOL WITH ACETIC ANHYDRIDE

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…     

On the recognition problem of quasi-homogeneous locally nilpotent derivations in dimension three

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.     

On a Definitizable Analog of the Trigonometric Moment Problem Generating an Indefinite Toeplitz Form

We prove the existence of an integro-polynomial representation for a sequence of numbers such that there exists a difference operator mapping this sequence to a sequence that generates the solvable trigonometric moment problem. A similar result related to the power moment problem was given in [12].     

Drift transforms and Green function estimates for discontinuous processes

In this paper, we consider Girsanov transforms of pure jump type for discontinuous Markov processes. We show that, under some quite natural conditions, the Green functions of the Girsanov transformed process are comparable to those of the original process. As an application of the general results, the drift transform of symmetric stable processes is studied in detail. In particular, we show that the relativistic α-stable process in a bounded C^1,1-smooth open set D can be obtained from symmetric α-stable process in D through a combination of a pure jump Girsanov transform and a Feynman-Kac transform. From this, we deduce that the Green functions for these two processes in D are comparable.     

A note on minimization problems and multistep methods

Summary. We use the qualitative properties of the solution flow of the gradient equation to compute a local minimum of a real-valued function . Under the regularity assumption of all equilibria we show a convergence result for bounded trajectories of a consistent, strictly stable linear multistep method applied to the gradient equation. Moreover, we compare the asymptotic features of the numerical and the exact solutions as done by Humphries, Stuart (1994) and Schropp (1995) for one-step methods. In the case of -stable formulae this leads to an efficient solver for stiff minimization problems. Received July 10, 1995 / Revised version received June 27, 1996     

Vector potential theory on nonsmooth domains in R<Superscript>3</Superscript> and applications to electromagnetic scattering

We study boundary value problems for the time-harmonic form of the Maxwell equations, as well as for other related systems of equations, on arbitrary Lipschitz domains in the three-dimensional Euclidean space. The main goal is to develop the corresponding theory for L^p-integrable bounday data for optimal values of p's. We also discuss a number of relevant applications in electromagnetic scattering.     

Strong approximation ofGSBV functions by piecewise smooth functions

Let Ω be an open and bounded subset ofR ⁿ with locally Lipschitz boundary. We prove that the functionsv∈SBV(Ω,R ^m ) whose jump setS _vis essentially closed and polyhedral and which are of classW ^{k, ∞} (S _v,R ^m) for every integerk are strongly dense inGSBV ^p(Ω,R ^m ), in the sense that every functionu inGSBV ^p(Ω,R ^m ) is approximated inL ^p(Ω,R ^m ) by a sequence of functions {v _k{_j∈N with the described regularity such that the approximate gradients ∇v _jconverge inL ^p(Ω,R ^nm ) to the approximate gradient ∇u and the (n−1)-dimensional measure of the jump setsS _{v j} converges to the (n−1)-dimensional measure ofS _u. The structure ofS _v can be further improved in casep≤2.

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Sunto Sia Ω un aperto limitato diR ⁿ con frontiera localmente Lipschitziana. In questo lavoro si dimostra che le funzioniv∈SBV(Ω,R ^m ) con insieme di saltoS _v essenzialmente chiuso e poliedrale che sono di classeW ^{k, ∞} (S _v,R ^m ) per ogni interok sono fortemente dense inGSBV ^p(Ω,R ^m ), nel senso che ogni funzioneu∈GSBV ^p(Ω,R ^m ) è approssimata inL ^p(Ω,R ^m ) da una successione di funzioni {v _j}_j∈N con la regolaritá descritta tali che i gradienti approssimati ∇v _jconvergono inL ^p(Ω,R ^nm ) al gradiente approssimato ∇u e la misura (n−1)-dimensionale degli insiemi di saltoS _{v j}converge alla misura (n−1)-dimensionale diS _u. La struttura diS _vpuó essere migliorata nel caso in cuip≤2.