PuN基态分子势能函数与热力学函数的理论计算

在Pu的相对论有效原子实势近似和N原子 6 - 311G 全电子基函数下 ,用密度泛函B3LYP方法计算得到PuN分子基态X6Σ+ 的结构与势能函数、力常数与光谱数据 .同时计算得到PuN(g)分子在 2 98K时的标准生成热力学函数ΔfH0 、ΔS0 和ΔfG0 ,分别为 - 4 87.2 39kJ/mol、95 .345J/molK和 - 5 15 .6 6 6 1kJ/mol.     

Discrete global descent method for discrete global optimization and nonlinear integer programming

A novel method, entitled the discrete global descent method, is developed in this paper to solve discrete global optimization problems and nonlinear integer programming problems. This method moves from one discrete minimizer of the objective function f to another better one at each iteration with the help of an auxiliary function, entitled the discrete global descent function. The discrete global descent function guarantees that its discrete minimizers coincide with the better discrete minimizers of f under some standard assumptions. This property also ensures that a better discrete minimizer of f can be found by some classical local search methods. Numerical experiments on several test problems with up to 100 integer variables and up to 1.38 × 10¹⁰⁴ feasible points have demonstrated the applicability and efficiency of the proposed method.     

The Central Limit Problem for Random Vectors with Symmetries

Motivated by the central limit problem for convex bodies, we study normal approximation of linear functionals of high-dimensional random vectors with various types of symmetries. In particular, we obtain results for distributions which are coordinatewise symmetric, uniform in a regular simplex, or spherically symmetric. Our proofs are based on Stein’s method of exchangeable pairs; as far as we know, this approach has not previously been used in convex geometry. The spherically symmetric case is treated by a variation of Stein’s method which is adapted for continuous symmetries. This work was done while at Stanford University.     

Sets of reflections defining twisted Bruhat orders

Twisted Bruhat orders are certain partial orders on a Coxeter system (W,S) associated to initial sections of reflection orders, which are certain subsets of the set of reflections T of a Coxeter system. We determine which subsets of T give rise to a partial order on W in the same way.     

A simple expression for the ADM mass

We show by an almost elementary calculation that the ADM mass of an asymptotically flat space can be computed as a limit involving a rate of change of area of a closed 2-surface. The result is essentially the same as that given by David Brown and York (Phys. Rev. D 55, 1977–1984 1997; Phys. Rev. D 47, 1407–1419 1993). We will prove this result in two ways, first by direct calculation from the original formula as given by Arnowitt, Deser and Misner and second as a corollary of an earlier result by Brewin for the case of simplicial spaces.     

Continuous modified Newton’s-type method for nonlinear operator equations

A nonlinear operator equation F(x)=0, F:H→H, in a Hilbert space is considered. Continuous Newton’s-type procedures based on a construction of a dynamical system with the trajectory starting at some initial point x ₀ and becoming asymptotically close to a solution of F(x)=0 as t→+∞ are discussed. Well-posed and ill-posed problems are investigated. Received: June 29, 2001; in final form: February 26, 2002?Published online: February 20, 2003 This paper was finished when AGR was visiting Institute for Theoretical Physics, University of Giessen. The author thanks DAAD for support     

Crystallographic report: Bis(norfloxacin)dilead(II) tetranitrate, [Pb2(H‐Norf)2(ONO2)4]

The centrosymmetric binuclear structure of [Pb₂(H‐Norf)₂(ONO₂)₄]shows the geometry around each lead(II) atom to be distorted trigonal bipyramidal with Pb–O distances ranging from 2.357(3) to 2.769(4) Å. Copyright © 2003 John Wiley & Sons, Ltd.     

On the bidirectional vortex and other similarity solutions in spherical coordinates

The bidirectional vortex refers to the bipolar, coaxial swirling motion that can be triggered, for example, in cyclone separators and some liquid rocket engines with tangential aft-end injectors. In this study, we present an exact solution to describe the corresponding bulk motion in spherical coordinates. To do so, we examine both linear and nonlinear solutions of the momentum and vorticity transport equations in spherical coordinates. The assumption will be that of steady, incompressible, inviscid, rotational, and axisymmetric flow. We further relate the vorticity to some power of the stream function. At the outset, three possible types of similarity solutions are shown to fulfill the momentum equation. While the first type is incapable of satisfying the conditions for the bidirectional vortex, it can be used to accommodate other physical settings such as Hill’s vortex. This case is illustrated in the context of inviscid flow over a sphere. The second leads to a closed-form analytical expression that satisfies the boundary conditions for the bidirectional vortex in a straight cylinder. The third type is more general and provides multiple solutions. The spherical bidirectional vortex is derived using separation of variables and the method of variation of parameters. The three-pronged analysis presented here increases our repertoire of general mean flow solutions that rarely appear in spherical geometry. It is hoped that these special forms will permit extending the current approach to other complex fluid motions that are easier to capture using spherical coordinates.