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1.
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。 相似文献
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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. 相似文献
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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. 相似文献
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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. 相似文献
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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. 相似文献
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Dragoslav R. Mašović 《Central European Journal of Physics》2012,10(4):768-778
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. 相似文献
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庞小峰 《原子与分子物理学报》2002,19(4):417-424
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. 相似文献
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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 相似文献
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方见树 《原子与分子物理学报》2001,18(1):94-96
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。 相似文献
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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. 相似文献
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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. 相似文献
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Weihan TAN Guobin MA Wenging ZHANGShanghai Institute of Optics Fine Mechanics Aeademia sinica P. O. Box - Shanghai China 《Chinese Journal of Lasers》1992,1(1):43-49
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 相似文献
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Andrzej Adamczak 《Hyperfine Interactions》1999,119(1-4):23-33
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. 相似文献
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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 相似文献