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     

Yb:FAP和Yb:C_3S_2-FAP晶体光谱的温度特性和选择激发

报导了Yb :FAP和Yb :C3S2 _FAP晶体在不同温度下的吸收光谱和荧光光谱实验结果 ,研究发现由于电子_声子近共振耦合作用 ,Yb :FAP和Yb :C3S2 _FAP晶体均存在有明显的振动谱 ,Yb :FAP晶体的零声子线在低温下还劈裂为相差 10cm- 1 的两条线 .采用激光选择激发技术研究了Yb3 离子在FAP和C3S2 _FAP晶体中的格位特征 ,结果表明Yb3 离子在这两种基质中都只占据Ca(Ⅱ )格位 ,但由于CaF2 的挥发 ,导致了Ca(Ⅱ )格位的局部畸变 .     

The First Intramolecular Charge Transfer Transition Based on 2-Ureido-4[1H]-pyrimidinone Binding Module

The first intramolecular charge transfer transition based on 2-ureido-4[1H]-pyrimidinone binding module was reported.     

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].     

Contact hypersurfaces of Kaehler manifolds

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.     

Diffusing particles with electrostatic repulsion

Summary. We study a diffusion model of an interacting particles system with general drift and diffusion coefficients, and electrostatic inter-particles repulsion. More precisely, the finite particle system is shown to be well defined thanks to recent results on multivalued stochastic differential equations (see [2]), and then we consider the behaviour of this system when the number of particles goes to infinity (through the empirical measure process). In the particular case of affine drift and constant diffusion coefficient, we prove that a limiting measure-valued process exists and is the unique solution of a deterministic PDE. Our treatment of the convergence problem (as ) is partly similar to that of T. Chan [3] and L.C.G. Rogers - Z. Shi [5], except we consider here a more general case allowing collisions between particles, which leads to a second-order limiting PDE. Received: 5 August 1996 / In revised form: 17 October 1996     

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     

Quadratic Functionals with General Boundary Conditions

The purpose of this paper is to give the Reid ``Roundabout Theorem' for quadratic functionals with general boundary conditions. In particular, we describe the so-called coupled point and regularity condition introduced in [16] in terms of Riccati equation solutions. Accepted 27 February 1996