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81.
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
82.
The First Intramolecular Charge Transfer Transition Based on 2-Ureido-4[1H]-pyrimidinone Binding Module 总被引:1,自引:0,他引:1
The first intramolecular charge transfer transition based on 2-ureido-4[1H]-pyrimidinone binding module was reported. 相似文献
83.
Fabio A. C. C. Chalub Peter A. Markowich Benoît Perthame Christian Schmeiser 《Monatshefte für Mathematik》2004,142(1-2):123-141
Kinetic models for chemotaxis, nonlinearly coupled to a Poisson equation for the chemo-attractant density, are considered. Under suitable assumptions on the turning kernel (including models introduced by Othmer, Dunbar and Alt), convergence in the macroscopic limit to a drift-diffusion model is proven. The drift-diffusion models derived in this way include the classical Keller-Segel model. Furthermore, sufficient conditions for kinetic models are given such that finite-time-blow-up does not occur. Examples are given satisfying these conditions, whereas the macroscopic limit problem is known to exhibit finite-time-blow-up. The main analytical tools are entropy techniques for the macroscopic limit as well as results from potential theory for the control of the chemo-attractant density.Present address: Centro de Matemática e Aplicações Fundamentais, Universidade de Lisboa, Av. Prof. Gama Pinto 2, 1649-003, Lisboa, Portugal 相似文献
84.
Zhaoyang Yin 《Monatshefte für Mathematik》2004,141(4):337-344
We prove under quite general assumptions the existence of a bounded positive solution to the semilinear Schrödinger equation in a two-dimensional exterior domain. 相似文献
85.
We prove the existence of solutions to nonlinear free boundary problem with singularities at given points. 相似文献
86.
C. Sparber J. A. Carrillo J. Dolbeault P. A. Markowich 《Monatshefte für Mathematik》2004,141(3):237-257
We analyze the long-time behavior of transport equations for a class of dissipative quantum systems with Fokker-planck type diffusion operator, subject to confining potentials of harmonic oscillator type. We establish the existence and uniqueness of a non-equilibrium steady state for the corresponding dynamics. Further, using a (classical) convex Sobolev inequality, we prove an optimal exponential rate of decay towards this state and additionally give precise dispersion estimates in those cases, where no stationary state exists. 相似文献
87.
Walter Benz 《Monatshefte für Mathematik》2004,141(1):1-10
The lines of euclidean and hyperbolic geometries are characterized as metric lines in the sense of Blumenthal–Menger, and the lines of spherical and elliptic geometry as periodic ones. In euclidean geometries there do not exist periodic lines. 相似文献
88.
We will prove a result concerning the inclusion of non-trivial invariant ideals inside non-trivial ideals of a twisted crossed
product. We will also give results concerning the primeness and simplicity of crossed products of twisted actions of locally
compact groups on -algebras.
Received: 25 January 2002; in final form: 22 May 2002/Published online: 2 December 2002
This work is partially supported by Hong Kong RGC Direct Grant. 相似文献
89.
Victor Bondarenko 《Bulletin des Sciences Mathématiques》2003,127(3):191-206
In present paper the parabolic equation solution is built. The construction is reduced to iterative procedure. And convergence of the latter is proven. 相似文献
90.
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 C1,1-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. 相似文献