原子与双原子分子间非弹性碰撞理论研究

用密耦方法研究了氦原子与氢分子非弹性碰撞，当入射原子能量为０．２５ｅＶ，０．４０ｅＶ和０．６０ｅＶ时，比较了不同的原子与分子间势函数计算得到的振动和转动激发截面。看到原子与分子间势对原子与分子碰撞截面的理论计算影响很大。     

范德华分子He－X（X＝F，Cl，I）的解析势能函数

范德华分子势能函数的研究在原子分子领域具有重要的意义。此文应用Ｇａｕｓｓｉａｎ９２计算程序，计算了ＨｅＦ，ＨｅＣｌ和ＨｅＩ三个范德华分子的势能函数值，并通过最小二乘的方法拟合出了它们的解析势能函数     

范德华分子He—X（X=F,Cl,I）的解析势能函数

范德华分子势能函数的研究在原子分子领域具有重要的意义。此文应用Ｇａｕｓｓｉａｎ９２计算程序，计算了ＨｅＦ，ＨｅＣｌ和ＨｅＩ三个范德华分子的势能函数值，并通过最小二乘的方法拟合出了它们的解析势能函数。     

几何活性原子态的计算

通过广义的Laguerre类型轨道,在组态相互作用框架内,发展了一套从头计算程序,来研究原子中的电子结构.应用该程序,通过计算能量最小值,求出最优波函数.利用优化波函数的单电子密度分布和角双电子密度的最可几分布,研究了处于最低激发态的Be,B,C,N,O,Ne原子的sαpβ组态的几何活性原子态GAAS(geometricallyactive atomic state).结果显示,作为原子波函数的内禀性质,双电子密度最可几角分布的角度与通常由分子杂化轨道理论解释的相关原子的分子的结合键角近似相等.     

两级烟气废热热管溴化锂制冷机的可视化设计

根据国内外有关资料与作者拟合的公式,采用Visual basic面向对象的编程技术,对两级烟气废热热管溴化锂制冷机进行了计算机辅助设计研究,并编制了可视化程序,适用于工程上对该系统的设计与计算,缩短设计时间,提高工作效率。     

单壁碳纳米管储氢研究

摘要 利用Gaussian03程序计算出C-H键的键能是1.88eV，键长是0.113nm。已知H-H键能是4.748eV，键长是0.074nm。显然， H-H键能大于C-H键的键能，所以在常温常压下碳纳米管储氢时，以物理吸附H2分子为主，化学形式的C-H键吸附为辅。另外，利用LJ势能函数，计算了H2分子在碳纳米管中C原子所成的六边形中心正上方、C原子正上方以及相邻两C原子中间正上方时H2分子与碳纳米管之间的势能。得到无论管内、管外或者两端，都是H2分子在C原子所成的六边形中心正上方时能量最低。且在管内时H2分子距离管壁的距离是0.320nm，在管外时距离管壁的距离是0.309nm；在两端的管内时距离管壁的距离是0.324nm，在两端的管外时距离管壁的距离是0.313nm。     

组合数学方法推引原子谱项（Ⅱ）：等效组态谱项的微机处理

运用组合数学方法编制ＢＡＳＩＣ语言程序在ＡＳＴ－２８６计算机上推出等价电子组态的原子谱项，能迅速准确地得出结果。计算具有４８６２０个微状态的ｇ９组态，只需６秒钟便能得出全部１０１７个谱项，对尸组态的计算仅需３秒钟。该程序在微机上计算的电子能态ｌ可高达５３。     

老版本FORTRAN程序的结构化改造

许多程序是在早版本的Fortran77语言或Fortran60环境下设计的，也由于计算机计算存储能力和计算速度限制，程序不是结构化的。这给程序维护与改造造成了很大困难。在充分分析程序特点的基础上，尝试编制软件对老程序进行结构化改造，取得了很好的效果。     

组合数学方法推引原子谱项（II）：等效组态谱项的微机处理

运用组合数学方法编制ＢＡＳＩＣ语言程序的ＡＳＴ－２８６计算机上出等价电子组态的原子谱项，能迅速准确地得结果，计算具有４８６２０个微状态的ｇ＾９组态，只需６秒钟便能得出全部１０１７个谱项，对ｆ组态的计算仅需３秒钟，该程序在微机上计算的电子能态Ｌ可高达５３。     

不同算法原子电荷下的~1J_(CH)理论计算

用一种计算直接键连原子核自旋耦合常数的半经验公式,结合量子化学计算得到的32种有机分子稳定几何构型的7种不同算法下的原子电荷,探究原子电荷算法的不同对1JCH理论计算的影响,拟合出基于7种原子电荷的耦合常数计算公式,并利用拟合公式对5种分子进行了检验.计算结果表明拟合的32种分子及检验的5种分子的耦合常数的计算值均与实验值较好的符合,拟合得到的基于7种原子电荷的计算公式均可以对其他分子体系的耦合常数进行预测.另外,计算结果同样显示原子电荷算法的不同对1JCH理论计算值有一定的影响却不显著,其中基于电荷均衡方法电荷(QEq)得出的耦合常数计算值与实验值的偏差较其它6种原子电荷的小,结果更可靠.     

Quantum Effects of Many Atoms in Spinor Bose-Einstein Condensates

We have studied the evolutions of the population transfer, tunnelling current and antibunching effects between spin-（＋1） and spin-（-1） in the case of the strong laser pulses. It is found that the population transfer and tunnelling current exhibit periodical oscillation. For the same Rabi frequency, the larger the atom number, the longer the oscillation period is. For the spin-（-1） component, when the atomic numbers are N=4 and 10, the antibunching effect can appear. For different atomic numbers, the appearing regions are very different. For spin component ＋1, the antibunching effect can always appear for different atomic numbers.     

Anomalous polymer sedimentation far from equilibrium

A single flexible polymer in strong sedimentation fields is investigated using hydrodynamic simulations and scaling arguments. For short chains and small fields compaction is observed. For elevated fields or long chains the chain stretches and the sedimentation coefficient decreases, in agreement with ultracentrifuge experiments on linear as well as circular DNA. For very large fields a tadpole forms consisting of a compact leading head and a trailing stretched tail.     

Natural velocity of magnetic islands

The phase velocity of magnetic islands is calculated in the semicollisional regime with cold ions. Two solution branches arise, corresponding to islands propagating with the ions and with the electrons. For the ion branch the phase velocity and the polarization current are small. For the electron branch, the phase velocity depends on the ratio of W, the half-width of the island, and rho(s), the Larmor radius calculated with the electron temperature. For W >rho(s) the phase velocity is larger than the electron drift velocity and the polarization current is destabilizing. For W < rho(s), the situation is reversed provided that the density and temperature gradients point in the same direction.     

On the irreversible susceptibility of a textured Stoner-Wohlfarth ensemble

For models containing both reversible and irreversible magnetization processes the time-dependent irreversible susceptibility and the differentiated remanence curve differ from each other. To demonstrate this, both quantities were calculated for a non-interacting Stoner-Wohlfarth ensemble in dependence on the degree of alignment, the magnitude and the application time of an opposite field. For the differentiated remanence curve at t = 0 s an analytical expression was derived. For general times the calculation was carried out numerically.     

Spectral theory of Schrödinger operators of many-body systems with permutation and rotation symmetries

We investigate the spectra of many-body Schrödinger operators with permutation and rotation symmetry on subspaces of a given symmetry. For relatively compact two-body interactions the essential spectrum is a half line starting at the lowest two-body threshold with compatible symmetry. For dilatation analytic interactions the singular continuous spectrum is empty, and the eigenvalues accumulate at most at thresholds with compatible symmetries. For systems of atomic type there is an infinite sequence of discrete eigenvalues of each symmetry type.     

Upper and lower bounds for the speed of pulled fronts with a cut-off

We establish rigorous upper and lower bounds for the speed of pulled fronts with a cut-off. For all reaction terms of KPP type a simple analytic upper bound is given. The lower bounds however depend on details of the reaction term. For a small cut-off parameter the two leading order terms in the asymptotic expansion of the upper and lower bounds coincide and correspond to the Brunet-Derrida formula. For large cut-off parameters the bounds do not coincide and permit a simple estimation of the speed of the front.     

Switching pulses for an optical transistor

We study the characteristics of a rectangular pulse used to switch an optical transistor. Three regimes appear. (i) For low intensity pulses, the pulse duration and area decrease exponentially with increasing holding intensity. (ii) For high intensity pulses, the pulse duration and area decrease linearly with increasing holding intensity. (iii) For a holding intensity near the transition region, the only constraint is on the pulse area and not on its duration or intensity separately.     

Electron spin lattice relaxation rates for S = 12 molecular species in glassy matrices or magnetically dilute solids at temperatures between 10 and 300 K.

The temperature dependence of X-band electron spin-lattice relaxation between about 10 and 300 K in magnetically dilute solids and up to the softening temperature in glassy solvents was analyzed for three organic radicals and 14 S = 12 transition metal complexes. Contributions from the direct, Raman, local vibrational mode, thermally activated, and Orbach processes were considered. For most samples it was necessary to include more than one process to fit the experimental data. Debye temperatures were between 50 and 135 K. For small molecules the Debye temperature required to fit the relaxation data was higher in 1:1 water:glycerol than in organic solvents. For larger molecules the Debye temperature was less dependent upon solvent and more dependent upon the characteristics of the molecule. The coefficients of the Raman process increased with increasing g anisotropy and decreasing rigidity of the molecule. For the transition metal complexes the data are consistent with major contributions from local modes with energies in the range of 185 to 350 K (130 to 240 cm-1). The coefficient for this contribution increases in the order 3d < 4d transition metal. For C-60 anions there is a major contribution from a thermally activated process with an activation energy of about 240 cm-1. For low-spin hemes the dominant contribution at higher temperatures is from a local mode or thermally activated process with a characteristic energy of about 175 cm-1.     

Magnetic structures and related properties of some rare-earth intermetallic compounds, RCu2

The magnetic structures and some relevant bulk magnetic properties of R(Cu, Ni)₂ (R = Tb, Tb_zY_1−z, Dy, Ho, Er and Tm) are summarized. Basically, the magnetic structures are antiferromagnetically modulated with propagation vector a^*. For R = Tb, Dy, Ho the a-axis anisotropy dominates and the structures are longitudinally modulated. For R = Tm, Er (probably) the b-axis anisotropy dominates and this results in transversely modulated structures. For R = Tb, Dy the structures are collinear, For R = Ho, Er, Tm (probably) an incommensurate modulation coexists with the commensurate a^*-axis modulation at the lowest temperature.     

Local Unitary Invariants for Multipartite States

We study the invariants of arbitrary dimensional multipartite quantum states under local unitary transformations. For multipartite pure states, we give a set of invariants in terms of singular values of coefficient matrices. For multipartite mixed states, we propose a set of invariants in terms of the trace of coefficient matrices. For full rank mixed states with non-degenerate eigenvalues, this set of invariants is also the set of the necessary and sufficient conditions for the local unitary equivalence of such two states.