Li2、LiH的激发态和Li2H的基态结构与势能函数

使用“对称性匹配簇-组态相互作用”方法,对Li2分子三重态的第一激发态、LiH分子的基态、单重态的第一和第二激发态的几何构型与谐振频率进行了优化计算.利用“群操作求和”方法分别对这4个态进行单点能扫描计算,并拟合出了相应各态的Murrell-Sorbie势能函数.使用多种方法对Li2H分子的基态结构进行优化,并用优选出的密度泛函(B3P86)方法对该分子进行了进一步的频率计算.结果发现Li2H分子的基态稳态结构为C2v构型,在此基础上用多体项展式理论导出了它的解析势能函数,其等值势能图准确再现了Li2H分子的结构特征和离解能.首次报导了该分子对称伸缩振动等值势能图中存在的两个对称鞍点,对应于反应LiH Li→Li2H,活化能大约为18.7×4.184 KJ/mol.     

需求势能理论的配送中心选址方法的研究

物流配送中心选址的合理性直接影响着物流分销网络规划和优化.提出了针对物流网点选址的需求势能理论,并提出了一种基于需求势能的分销物流系统中配送中心的选址实现方法.最后通过实例证明,该方法简便快捷,结果正确合理,为解决此类配送中心选址问题提供了科学的指导依据.     

Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

基于扩散势能和自由体积的自扩散系数模型

在考虑自由体积和局部临界扩散势能的基础上,提出一种新的计算自扩散系数模型,并给出新模型中各个因子物理含义．同时还提出一种计算局部临界扩散势能的新方法,并应用于新模型．另外将衍生van der Waals状态方程应用于求解自由体积,式中所需径向分布函数由Morsali-Goharshadi方程得到．在相同条件下,新模型比原自由体积模型更准确．     

7-Hydroxy-4-methyl-8-(4′-methylpiperazine-1′-yl)methyl coumarin: An efficient probe for fluorescence resonance energy transfer to a bioactive indoloquinolizine system

Solvatochromic effects on the fluorescence behavior of 7-hydroxy-4-methyl-8-(4′-methyl-piperazine-1′ yl)methylcoumarin (HMMC) was studied in different solvents. The fluorescence of HMMC was found to be highly sensitive to both the polarity and the protic character of the solvent. Exploiting the polarity-sensitive fluorescence property of HMMC, its excited-state dipole moment has been determined. Fluorescence (Förster) resonance energy transfer (FRET) process from HMMC to a potent bioactive molecule 3-acetyl-4-oxo-6,7-dihydro-12 H indolo-[2,3-a] quinolizine (AODIQ) was studied. From the determined K_SV and R₀ values, it is argued that a long-range dipole-dipole interaction is operating for the energy transfer mechanism. The energy transfer efficiency (E) and the distance between the acceptor and the donor (r₀) have been determined.     

CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究

根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl＞CuGa＞CuIn.     

单分子光子源光子统计的非平衡探测

研究了在Hanbury Brown Twiss探测方式下，非平衡探测系统对光子统计测量的影响。通过记录2个单光子计数器响应的单分子光子源输出的每一个事件，分析具有泊松统计背景的实际单分子光子源的光子统计特性，讨论并给出了非平衡探测系统的单分子光子源Mandel参数。研究表明：非理想的50／50分束器、非理想的线性传输效率和非理想的探测器都会使单分子光子源Mandel参数的实际测量结果小于平衡系统的Mandel参数，最后给出了单分子光子源Mandel参数的非理想探测的校正表达式。     

Characteristic features of carbazole phosphorescence quenching by benzophenone molecules in toluene at 77 K

We have studied the characteristic features of carbazole phosphorescence quenching by benzophenone in toluene at 77 K. We have shown that the decrease in the relative phosphorescence intensity for carbazole (energy donor) by a greater factor than we see for the relative change in its decay time is due to the fact that a change in the phosphorescence decay time occurs only for carbazole molecules participating in triplet-triplet energy transfer, while the substantial decrease in the phosphorescence intensity for carbazole with no change in the phosphorescence decay time is connected with quenching of its singlet states. __________ Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 73, No. 4, pp. 554–556, July–August, 2006.     

一类非线性方程解的存在和唯一性及在图像中的应用

本文我们给出一个修正的非线性扩散方程模型，与Cotte Lions和Morel的模型相比该模型有许多实质上的优点。主要的想法是把原来去噪声部分：卷积Gauss过程替代为解一个有界区域上的线性抛物方程问题，因此避开了对初始数值如何全平面延拓的问题。我们从数学上的证明该问题解的存在性和适定性，同时给出对矩形域情况的解的级数形式。最后我们给基于本模型的数值计算差分模型，并且给出几个具体图像在该模型下处理结果。     

不倒翁的力学分析

从力学上对不倒翁进行了分析，得出了对其配重位置的限定条件及其微振动的周期公式。