气相Lys分子体系捕获双电子单重激发态的特性

采用密度泛函理论（DFT）中的B3LYP方法, 在6-311+G(2df)基组水平上, 对气相赖氨酸（Lys）分子和Lys^2-的基态稳定构型进行优化, 并用含时密度泛函理论（TD DFT)方法考察气相Lys分子和带电离子体系单重激发态的特性. 结果表明： Lys分子体系捕获双电子时, 其体系能量有所增加； S1单重激发态与S0基态能量差值变小； 分子体系的荧光波长增加； S7单重激发态跃迁轨道数减少.     

Time Evolution of Vibration-Induced Excited State Decay

A simple model consisting of two electronic levels and one vibrational mode (phonon) was theoretically studied. The electronic-vibrational interaction was linear in the vibrational displacement. The vibrational mode was taken in the harmonic approximation and was attached to the thermal bath formed by the ambient environment. The kinetic constants of the vibrational dissipation were of the second order in the vibrational-bath coupling and were taken in the Markovian limit. Although, depending on the parameters of the model, different curves of the non-radiative vibration-induced excited state decay were obtained, in general, three time intervals, corresponding to different physical behaviour, were found. In the short-time interval, small oscillations superimposed on the excited state decay were observed. They were determined by the vibrational frequency and influenced by electronic-vibrational coupling. In the middle-time interval, almost quasi-exponential decay was detected; its rate constant increased with stronger electronic-vibrational interaction and speed of vibrational relaxation. In the long-time interval, the decay was very slow and, under special conditions, even an asymptotic non-zero excited state population was observed. Its value increased with the strength of the off-diagonal electron-vibrational coupling. Links of the parameters of the model with quantum chemical terms were estimated.     

Existence and Uniqueness of Endemic States for the Age-structured MSEIR Epidemic Model

The existence and uniqueness of positive steady states for the age-structured MSEIR epidemic model with age-dependent transmission coefficient is considered. Threshold results for the existence of endemic states are established; under certain conditions, uniqueness is also shown.     

山西省入境旅游市场竞争态及转移分析

山西是全国旅游资源大省之一，拥有众多品位极高的旅游资源，但强大的资源优势并没有很好的转化为经济优势，这些年入境旅游业绩一直位居全国中下游．为了尽快改变这种状况，使山西入境旅游业得以加速发展，分析研究其市场状况就是很有必要的了．本文借助市场竞争态模型对2000年～2002年和2003年～2005年山西省入境旅游客源市场的竞争态势进行对比分析，并对山西省入境旅游市场竞争态进行动态分析．在分析的基础上，提出了拓展山西入境旅游市场的几点建议．     

Three types of maximally entangled states for a two-particle system

Foratwo-particle(spin1/2)systemthespinstateisdescribedusingavectorinafour-dimensionalHilbertspace.Inangularmomentumcouplingtheory[1],theangularmomentumuncouplingandcouplingrepresentationsareusuallyadopted.WhilethesimultaneouseigenstatesoftheCSCO(s1z,s2z),12,12,12and12,arechosenasthebasisofangularmomentumuncouplingscheme,thesimultaneouseigenstatesoftheCSCO(2,zSS),,SM(12=+Sss),arechosenasthebasisofangularmomentumcouplingscheme,1212100,2轾=-臌1212110,2轾=+臌121211,1,1.=-=Thefo…     

相对论平均场理论中各种有效相互作用对中子星性质的影响

基于相对论平均场理论，研究了各种相互作用参数组(NL1、NL3、NLSH、TM1和GL-97)对中子星物质的性质和中子星整体结构的影响．发现参数组NL1、NL3和NLSH所给出的中子星内部的介子场强度、物质的组成比例、物态方程和中子星的整体特点基本相同，但与TM1和GL-97之间有较大的差别．相对于其他参数组，GL-97给出的介子场强度最弱，中子星的相对数密度最大，物态方程也最软，同时采用GL-97参数组计算的中子星的最大质量也最小．     

A model study for the steady state error of numerical approximations of inviscid flow equations on Cartesian grid

The widely used locally adaptive Cartesian grid methods involve a series of abruptly refined interfaces. In this paper we consider the influence of the refined interfaces on the steady state errors for second‐order three‐point difference approximations of flow equations. Since the various characteristic components of the Euler equations should behave similarly on such grids with regard to refinement‐induced errors, it is sufficient enough to conduct the analysis on a scalar model problem. The error we consider is a global error, different to local truncation error, and reflects the interaction between multiple interfaces. The steady state error will be compared to the errors on smooth refinement grids and on uniform grids. The conclusion seems to support the numerical findings of Yamaleev and Carpenter (J. Comput. Phys. 2002; 181: 280–316) that refinement does not necessarily reduce the numerical error. Copyright © 2005 John Wiley & Sons, Ltd.     

线性规划问题的规范型算法

提出了线性规划问题的两种规范标准形式；证明了任意一个线性规划问题都可化为这两种形式之一；给出了不需引入人工变量的线性规划问题的求解算法。     

Entanglement Evolution of a 2-Qutrit System Interacting with a Fermionic Bath

Based on the algebraic entanglement measure proposed [G. Vidal et al., Phys. Rev. A 65 (2002) 032314],we study the entanglement evolution of both pure quantum states and mixed ones of 2-qutrit system in a symmetrybroken environment consisting of a fermionic bath. Entanglement of states will decrease or remain constant under the influence of environment, and the class of states which remain unchanged has been found out.     

Statistical thermodynamics evaluation of polymer–polymer miscibility

The Simha and Somcynsky (S–S) statistical thermodynamics theory was used to compute the solubility parameters as a function of temperature and pressure [δ = δ(T, P)], for a series of polymer melts. The characteristic scaling parameters required for this task, P*, T*, and V*, were extracted from the pressure–temperature–volume (PVT) data. To determine the potential polymer–polymer miscibility, the dependence of δ versus T (at ambient pressure) was computed for 17 polymers. Close proximity of the δ versus T curves for four miscible polymer pairs: PPE/PS, PS/PVME, and PC/PMMA signaled the usefulness of this approach. It is noteworthy, that the tabulated solubility parameters (derived from the solution data under ambient conditions) propounded the immiscibility of the PVC/PVAc pair. The computed values of δ also suggested miscibility for polymer pairs of unknown miscibility, namely PPE/PVC, PPE/PVAc, and PET/PSF. In recognizing the limitations of the solubility parameter approach (the omission of several thermodynamic contributions), these preliminary results are auspicious because they indicate a new route for estimating the miscibility of any polymeric material at a given temperature and pressure. © 2004 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 42: 2909–2915, 2004