n维氢原子径向矩阵元的递推关系

给出了n维氢原子径向幂次矩阵元的递推关系,通常的三维氢原子的有关结果作为特例包含在本文的一般结论之中。     

A quantum mechanical study of the He,H-, He-He and He-H systems

This paper applies the methods for treating diatomic molecules described in papers I and II of this series, to the interation of two normal helium atoms and the interaction of a normal helium atom and a hydrogen atom. The results are compared to the experimental results of Amdur and referred to other theoretical results where they exist. The results on the He-H interaction are in fair agreement with Amdur's experimental work. The repulsive potential of two normal helium atoms disagrees with Amdur's experimental results at the distances between 1 and 2 angstroms. The helium atom and negative hydrogen ion are also discussed.     

单个钛原子储氢能力和储氢机制的第一性原理研究

采用基于密度泛函理论的第一性原理方法研究了单个过渡金属钛原子吸附氢分子的物理机制. 研究表明,单个钛原子最多能吸附8对氢分子,吸附结构为对称的两个类金字塔型结构, 其平均吸附能为- 0.28 eV.通过计算轨道能级和差分电荷密度分布,分析决定吸附结构、 吸附能大小以及吸附氢分子数目的内在物理机制.研究表明,钛原子的4s电子转移到3d轨道上, 从而产生较强的极化电场,导致氢分子极化,钛原子通过静电极化作用吸附氢分子. 本文的研究将对设计高密度储氢材料有一定的指导作用.     

n维氢原子的散射态

研究了n维氢原子的散射态性质．给出了精确的按“k/2π标度”归一化的散射态的精确解波函数及相移表达式，讨论了相移的解析性质，获得了束缚-连续跃迁矩阵元的解析计算公式．普通氢原子(n=3)散射态的有关结果作为特例包含在本文的一般结论之中． 关键词： n维氢原子 散射态 精确解 相移 束缚-连续跃迁矩阵元     

氢原子中电子概率密度的可视化研究

针对量子物理中氢原子电子概率密度抽象、不易理解的特点,本文给出了氢原子中电子概率密度分布函数,包括径向分布和角向分布函数.利用Matlab强大的绘图功能对其分布规律进行可视化研究.结果表明,该方法直观形象地揭示了氢原子中电子概率分布情况,为物理教学提供了新手段.     

高温高密度条件下氢分子间三体与四体相互作用

 为描述高温高密度条件下氢分子间复杂的多体相互作用，以Ree和Bender对两个氢分子间平均作用势的CI计算结果为基础，提出一种可以描述旋转氢分子外域电子云分布的等效氦原子模型。采用该模型所计算的氢分子三体势与CI计算结果符合较好。还对氢分子间四体势进行了计算。     

Encapsulation of methane molecules into carbon nanotubes

Methane gas (CH₄) is a chemical compound comprising a carbon atom surrounded by four hydrogen atoms, and carbon nanotubes have been proposed as possible molecular containers for the storage of such gases. In this paper, we investigate the interaction energy between a CH₄ molecule and a carbon nanotube using two different models for the CH₄ molecule, the first discrete and the second continuous. In the first model, we consider the total interaction as the sum of the individual interactions between each atom of the molecule and the nanotube. We first determine the interaction energy by assuming that the carbon atom and one of the hydrogen atoms lie on the axis of the tube with the other three hydrogen atoms offset from the axis. Symmetry is assumed with regard to the arrangement of the three hydrogen atoms surrounding the carbon atom on the axis. We then rotate the atomic position into 100 discrete orientations and determine the average interaction energy from all orientations. In the second model, we approximate the CH₄ molecule by assuming that the four hydrogen atoms are smeared over a spherical surface of a certain radius with the carbon atom located at the center of the sphere. The total interaction energy between the CH₄ molecule and the carbon nanotube for this model is calculated as the sum of the individual interaction energies between both the carbon atom and the spherical surface and the carbon nanotube. These models are analyzed to determine the dimensions of the particular nanotubes which will readily suck-up CH₄ molecules. Our results determine the minimum and maximum interaction energies required for CH₄ encapsulation in different tube sizes, and establish the second model of the CH₄ molecule as a simple and elegant model which might be exploited for other problems.     

单轴应变对H在α-Fe中占位及扩散的影响

采用基于密度泛函理论的第一性原理方法,研究了H在不同单轴应变下α-Fe中的间隙占位,计算了H原子的溶解能、态密度、电荷差分密度和电荷布居.结果表明:不同单轴拉压应变作用下,H原子优先占据四面体间隙(Ts)位,且随着压应变减小、拉应变增加,H原子越易溶于α-Fe.压应变使得Ts位的H获得更多的电子,而拉应变减少了这种电荷转移.应用LST/QST过渡态搜索计算垂直应变方向的扩散.八面体间隙位是邻近Ts位H的扩散过渡态.扩散激活能与应变呈线性关系,且随着压应变的增加,扩散激活能降低,扩散更容易.     

Unusually kicked dynamics: Hydrogen atom in a spherical box

In this paper we have examined the ionization of the ground state hydrogen atom in a spherical box with laser pulses of specific shapes. These shapes are predicted assuming correspondence under some conditions with the alternating kicking field. Unusually kicked dynamics is suggested. It is shown that such kicked dynamics leads to generalized Rabi oscillations with the positive energy states included and participation of the excited states. The correspondence with the real pulse is established emphasizing such unusually kicked dynamics. The approach is verified on the one-dimensional (1D) hydrogen atom and calculation of the known results for ionization probability.     

用平均原子模型研究粒子数反转

本文考察了在高度电离的情况下,平均原子模型速率方程与类氢离子速率方程的等效性。着重研究用平均原子模型速率方程计算粒子数反转,给出了用光电离内壳层电子,通过三体复合到外壳层形成粒子数反转所需的条件和一些计算结果。     

DNA的非线性动力学特性和它的功能

用新建立的非线性动力学模型研究了DNA的非线性特性及它的复制与遗传,转录和转译等生物功能.这个新的模型强调了碱基氢键中的氢原子的独特作用,使用了三个动力学变量来描述氢原子在双Morse势中的振动及碱基的振动与转动,并充分考虑了三个运动模之间的耦合效应.应用这模型得到了复制与转录的特性,说明了DNA的分型特征及D-DNA-A-DNA以及B-DNA-Z-DNA等的相变机制及特性.     

强激光场中一维原子的渐近边界条件

用Fourier变换推导了强激光场中一维原子模型的渐近边界条件,分析了三类渐近边界条件的误差,用第一类渐近边界条件和非齐线性正则方程的辛算法计算了强激光场中一维氢原子的几率分布和平均能量,并将结果与理论分析进行了比较.     

单空位缺陷对载能氢原子与石墨层间碰撞的能量交换的影响的分子动力学研究

本文采用分子动力学方法研究空位缺陷对石墨层中碳氢粒子碰撞的影响.将氢原子以不同能量分别向单空位缺陷边缘的两个碳原子轰击,分析了入射氢原子的能量损失、发生吸附反应的能量范围和靶原子的能量传递过程.研究发现,单空位缺陷边缘的碳氢粒子更易发生吸附反应;在碳氢粒子正碰过程中,氢原子随入射能量变化出现了双反射区域;碳氢粒子在空位缺陷边缘吸附后,形成了高结合能的sp²结构,并出现悬挂键,其临近的碳碳键能未降低;单空位缺陷边缘的碳原子吸附氢原子能量的能力强而传递能量的能力弱.这些结果对理解聚变反应 关键词： 面向等离子体材料 分子动力学方法 单空位缺陷     

弱光场中氢原子的稳定性

虑一个处在弱光场中的经典氢原子系统,运用直接微扰方法求出了该系统微扰解的一般形式,并给出了解有界的条件。分析结果表明,在一般情况下,氢原子的微扰解是无界的,因而系统是Lyapunov不稳定的,但在解有界的条件满足时,系统则是Lyapunov稳定的。     

Laser-assisted particle-atom ionization. Analysis of triple and double differential cross-sections

Summary Based on a theoretical model worked out previously, an analysis is reported of triplet and double differential cross-section of hydrogen atom ionization by electron impact in the presence of a single-mode, homogeneous, linearly polarized, off-resonance laser field. In particular, calculations are carried out to investigatea) the dependence of the cross-sections on the field strength,b) the average number of exchanged photons,c) the limits of validity of a known sum rule. The reported results improve considerably the present knowledge of this kind of elementary stimulated atomic process. To speed up publication, the authors of this paper have agreed to not receive the proofs for correction.     

EPR study of free radicals in γ-irradiated thiazide compounds

The aim of this paper was to identify the type of radicals formed by γ-irradiation in powdered chlorothiazide (CTZ), hydrochlorothiazide (HCTZ), althiazide (ATZ) and trichloromethiazide (TCTZ) on the basis of analysis of their electron paramagnetic resonance spectra with enhanced resolution. In TCTZ, HCTZ and ATZ the radical was formed by abstraction of a hydrogen atom from the carbon atom C-3, and in the case of CTZ by addition of a hydrogen atom to the nitrogen atom N-4. The hyperfine structure is found. The electron densities at nitrogen atom positions in the N-C-N group in HCTZ, ATZ and TCTZ depend on a single 3-position substitution and are in line with their diuretic potency.     

强激光场中模型氢原子和真实氢原子的高次谐波与电离特性研究

利用数值方法求解含时薛定谔方程，研究了一维、二维模型氢原子和真实的三维氢原子在强激光场中产生的高次谐波和电离特性.结果表明，在多光子电离区域和过垒电离区域，模型氢原子与真实的氢原子产生的高次谐波和电离概率差别很小；在隧道电离区域，它们产生的高次谐波的平台特征和截止位置相似，电离概率随时间变化的趋势相近，但其数值有明显的差异.对产生这种差异的原因进行了分析. 关键词： 强激光场 高次谐波 电离概率     

THE ANALYTICAL SOLUTION FOR ATOMIC STATES IN STRONG CONVERGING LASER FIELD

In this paper,we obtain an analytical solution for the eigenvalues andeigenfunctions of hydrogen atom in strong converging laser fleld with circular polariza-tion,and compare the results with those obtained by determinant-eigenvalue calculation     

Deceleration of muonic hydrogen atoms in solid hydrogens

Results of recent calculations of cross-sections for muonic hydrogen atom scattering in solid hydrogen isotope targets are presented. The coherent parts of these cross-sections, namely, the elastic Bragg scattering and phonon coherent scattering, are calculated accurately for the first time. A fine structure of Bragg peaks is obtained in the case of Bravais fcc structure of hydrogen targets frozen rapidly at 3 K. The one-phonon coherent cross-section is estimated using the Debye approximation. The calculated differential cross-sections are used for Monte Carlo simulations of muonic atom diffusion and slowing down in solid hydrogens. Also is calculated the energy-dependent rate of resonant ddμ molecule formation in 3 K solid deuterium quantum crystal, using the Debye model and Van Hove's formalism of the response function. This rate is very different from that obtained for the 3 K gas model. The influence of dμ atom slowing down on the average ddμ formation rate is considered. It is shown that very slow dμ deceleration below 10 meV is important for explanation of experimental results. This revised version was published online in August 2006 with corrections to the Cover Date.     

氢原子Rydberg态抗磁谱的高阶B-spline基组计算

在球坐标下采用基组展开方法计算了均匀磁场中的氢原子高Rydberg态能谱和振子强度谱.径向和角向均采用高阶B样条基组. 径向采用B样条基组能很好地描述束缚态与连续态的耦合；角向采用B样条基组有效地减少了基组维数，计算效率得到大幅度提高. 用上述方法计算了磁场中氢原子Rydberg态-40cm^-1到零场电离阈的高精度抗磁谱并与已有理论和实验结果作了比较. 该方法适用于低于离化阈的所有能区的精确谱计算并易于推广到非氢原子、交叉场中的原子以及高于离化阈的正能区光谱的计算. 关键词： 氢原子 B样条基组 能谱 振子强度谱