氢负离子H^—关联能的B splines计算

对用Ｂｓｐｌｉｎｅｓ构造有限正交基矢集的方法进行了讨论，并计算了氢负离子Ｈ－的关联能，使得在合理的计算量范围内，总能量可以达到很高的精度，比常用的Ｓｌａｔｅｒ基计算结果提高了一个数量级。结果表明：Ｂｓｐｌｉｎｅｓ方法可以有效用于电子关联能的计算。     

四维模型空间中硼离子B^＋关联能的多体微扰计算

在（２ｓ＋２ｐ＋３ｓ）２四维模型空间中，利用由Ｂ—Ｓｐｌｉｎｅ构造的有限基集［３］，进行了硼离子Ｂ＋基态关联能的计算。在二阶微扰近似下，所得关联能为实验值［５］的９７．２％。     

类铜Au50+精细结构能级和光谱跃迁的相对论多组态计算

用相对论多组态方法计算了类铜离子Au⁵⁰⁺的精细结构能级和光谱跃迁参数，所得结果很接近实验值．通过对组态选取、有限核模型、Ｂｒｅｉｔ修正和量子电动力学（ＱＥＤ）效应的分析，指出该体系中存在更为明显的ＱＥＤ效应，使４ｓ—４ｐ跃迁波长的计算精度有了很大的提高 关键词：     

量子点中浅施主的能谱结构

在有效质量近似下，使用线性变分方法计算了处于ＧａＡｓ－Ｇａ_１－ｘＡｌ_ｘＡs球形量子点中不同位置的浅施主杂质的能谱结构，讨论了能级的简并度和不同情况下的能级序，扩展了文献［１０］中所得到的结果。计算结果表明电子结构明显地依赖于量子点的半径和杂质离子所处的位置。计算结果还说明选择合适的基函数对于讨论量子点中问题的重要性。 关键词：     

双δ掺杂In0.65Ga0.35As/In0.52Al0.48As赝型高迁移率晶体管材料子带电子特性研究

研究了基于InP基的In_0.65Ga_0.35As/In_0.52Al_0.48As赝型高迁移率晶体管材料中纵向磁电阻的Shubnikov-de Haas(SdH)振荡效应和霍耳效应，通过对纵向磁电阻SdH振荡的快速傅里叶变换分析，获得了各子带电子的浓度，并因此求得了各子带能级相对于费米能级的位置.联立求解Schrdinger方程和Poisson方程，自洽计算了样品的导带形状、载流子浓度分布以及各子带能级和费米能级位置.理论计算和实验结果很好符合.实验和理论计算均表明，势垒层的掺杂电子几乎全部转移到了量子阱中，转移率在95%以上. 关键词： SdH振荡 二维电子气 FFT分析 自洽计算     

S2分子X^3—Σ^—g和B^3Σ^—u态的势能函数和振动光谱特征

应用实验光谱数据，导出了Ｓ２的基态分子Ｘ３Σ－ｇ和激发态Ｂ３Σ－ｕ的ＭｕｒｅｌＳｏｒｂｉｅ势能函数，并用ＱＣＩＳＤ（Ｔ）／６－３１１Ｇ方法对基态进行了计算，结果在吸引支出现了回避相交而产生了一个浅平极大，其他部位与实验结果符合甚好。计算了Ｂ３Σ－ｕ和Ｘ３Σ－ｇ态的全部振动能级，以及激发态（Ｂ３Σ－ｕ）振动能级≤９和基态（Ｘ３Σ－ｇ）振动能级≤３０之间的Ｄｅｓｌａｎｄｒｅｓ表。给出了Ｂ３Σ－ｕ－Ｘ３Σ－ｇ跃迁Ｃｏｎｄｏｎ抛物线，各振动态的计算结果与实验值很好符合。     

高离化类铍离子2s21S0—2s2p3P1(Z=10—103)自旋禁戒光谱跃迁

利用全相对论性多组态Dirac-Fock平均能级(MCDF-AL)方法系统地计算了高离化类铍离子自 旋禁戒2s^{2 1}S₀—2s2p³P₁(Z= 10—103)跃迁的能级间隔和跃迁概率,计算中考虑了重要的核的有限体积效应,Breit修正 和QED修正,所得结果和最近的实验数据及理论计算值进行了比较,结果表明：高原子序数 的高荷电离子的自旋禁戒跃迁的跃迁概率和中性原子的电偶极E1的相当,在ICF和MC 关键词： 高离化态 跃迁概率     

强磁场中氢原子能级的另一种绝热变分计算

采用绝热近似和变分原理，引入描述Coulomb作用的等效模型势，给出绝热变分方程，计算了均匀强磁场(1≤β≤2000)中氢原子的基态和几个较低激发态的能级，并与绝热近似方法和公认为最精确的类多组态Hartree-Fock方法的结果进行了比较，给出的基矢比Landau基矢具有更好的收敛性. 关键词：     

941nm大功率应变单量子阱激光器的波长设计

从薛定谔方程出发推导了阶梯形有限深应变单量子阱中的特征值方程，研究了台阶宽度对激射波长、电子第一子能级、空穴第一子能级的影响以及空穴第一子能级对激射波长的影响，计算结果表明当有源区In组分较大时，不能忽略空穴第一子能级对激射波长的影响.该模型计算结果与实验值相吻合. 关键词： 薛定谔方程 有限深势阱 应变量子阱 特征值方程     

类铍离子磁四极M2 2s2 1S0—2s2p3P2 (Z=10—103)禁戒跃迁

利用全相对论多组态Dirac-Fock方法系统地计算了高离化类铍离子的磁四极M2 2s²¹S₀—2s2p³P₂ (Z=10—103)自旋禁戒跃迁的能级间隔、跃迁概率和振子强度，计算中考虑了重要核的有限体积效应，Breit修正和QED修正，所得结果和最近的实验数据以及理论值进行了比较，结果表明：高原子序数的高电荷离子(Z≥70)磁四极M2自旋禁戒跃迁几乎可以和中性原子的光学允许跃迁相比拟，不仅在天体等离子体中，在ICF和MCF高温激光等离子体中，磁四极自旋禁戒跃迁和其他自旋禁戒跃迁（磁偶极、电四极）一样不容忽视，在双电子复合、不透明度、自由程等理论计算中应该考虑其影响. 关键词： 磁四极M2 能级间隔 跃迁概率 振子强度     

Theoretical Calculations of Rydberg Stark Effect of Hydrogen Atom

The Stark shifts and widths of the highly excited states near the classical ionization threshold of a hydrogen atom are calculated by the B spline technique plus complex scaling method. The Lanczos method has been used in our calculations and is proved to be powerful. Our results are in agreement with the experimental results and theoretical ones obtained by other methods. The method can also be used to calculate the same problem for atoms in parallel and cross electric and magnetic fields.     

High-order perturbation theory for the hydrogen atom in a magnetic field

The states of a hydrogen atom with principal quantum numbers n⩽3 in a constant uniform magnetic field ℋ are studied. Coefficients in the expansion of the energy of these states in powers of ℋ² up to the 75th order are obtained. Series for the energies of the states and the wave functions are summed to values of ℋ on the order of the atomic magnetic field. A generalization of the moment method upon which these calculations are based can be used in other cases in which a hydrogen atom is perturbed by a potential with a polynomial dependence on the coordinates. Zh. éksp. Teor. Fiz. 113, 550–562 (February 1998)     

An effective quantum defect theory for the diamagnetic spectrum of barium Rydberg atom

A theoretical calculation is carried out for the spectrum of barium Rydberg atom in an external magnetic field. Using an effective approach incorporating quantum defect into the centrifugal term in the Hamiltonian, we reexamine the reported spectrum of barium Rydberg atom at a magnetic field of 2.89 T [J. Phys. B 28 L537 (1995)]. Our calculation employs B-spline basis expansion and complex coordinate rotation techniques. For single photon absorption from the ground 6s² to 6snp Rydberg states, the spectrum is not influenced by quantum defects of channels ns and nd. The calculation is in agreement with the experimental observation until the energy reaches E=-60 cm^-1. Up beyond in energy, closer to the threshold, the calculated and experimental results do not agree with each other, possible reasons for their discrepancies are discussed. Our study affirms an energy range where the diamagnetic spectrum of barium atom can be explained thoroughly using a hydrogen model potential.     

High accuracy calculation of the hydrogen negative ion in strong magnetic fields

Using a full configuration-interaction method with Hylleraas-Gaussian basis function, this paper investigates the 1¹0⁺, 1¹(–1)⁺ and 1¹(–2)⁺ states of the hydrogen negative ion in strong magnetic fields. The total energies, electron detachment energies and derivatives of the total energy with respect to the magnetic field are presented as functions of magnetic field over a wide range of field strengths. Compared with the available theoretical data, the accuracy for the energies is enhanced significantly. The field regimes 3 < γ < 4 and 0.02 < γ < 0.05, in which the 1¹(–1)⁺ and 1¹(–2)⁺ states start to become bound, respectively, are also determined based on the calculated electron detachment energies.     

The hydrogen molecule in an arbitrarily oriented magnetic field

Summary The modifications induced by a magnetic field of arbitrary direction and intermediate strength (i.e not larger than 2.35·10⁵ tesla, the ?atomic tesla?) on the lowest singlet and triplet energy states of the hydrogen molecule are studied. Using a linear combination of products of field-modified atomic orbitals, it is found that increasing the field strength the depth of the singlet energy well increases and the equilibrium internuclear distance decreases, yielding more rigid and localized nuclear vibrations. For sufficiently strong fields perpendicular to the internuclear axis, the triplet state exhibits a bonding behaviour. An explanation of the above results is given in terms of the field-modified electronic-charge distributions in the internuclear region. Based on the thesis submitted by S. Basile to the University of Palermo for graduation in Physics.     

SCREENING EFFECT OF THE SPIN DISTRIBUTION IN THE ATOMS OF HYDROGEN AND ALKALI METALS UNDER THE DISTURBANCE OF A STRONG PERIODIC MAGNETIC FIELD

Using the path integral method, we calculated all the distribution probability ratios for the spin projection of the electron in a hydrogen atom under the disturbance of a strong periodic magnetic field, and studied the screening effect of the coupling of spin with the periodic magnetic field B(t) on the ratios of the spin distributions. It is found that the screening exists not only in the usual direction along the magnetic field (not affected by initial conditions) but also other directions affected by the initial conditions. For the valence electron in the alkali metals, such as ^{3/sup>Li, 11Na, 19K, 37Ru, and 55Ce, etc., a similar conclusion can be drawn.}     

Perturbative approach to the hydrogen atom in a strong magnetic field

We consider states of the hydrogen atom with the principal quantum number n≤3 and zero magnetic quantum number in a constant homogeneous magnetic field ?. The perturbation theory series is summed using the Borel transformation and conformal mapping of the Borel variable. Convergence of the approximate energy eigenvalues and their agreement with the corresponding existing results are observed for external fields up to n³?/?₀～5, where ?₀ is the atomic magnetic field. The possibility of restoring the asymptotic behavior of energy levels using perturbation theory coefficients is also discussed.     

Photodetachment of H- near an elastic surface in a magnetic field

This paper investigates the photodetachment of the negative hydrogen ion H near an elastic wall in a magnetic field.The magnetic field confines the perpendicular motion of the electron,which results in a real three-dimensional well for the detached electron.The analytical formulas for the cross section of the photodetachment in the threedimensional quantum well are derived based on both the quantum approach and closed-orbit theory.The magnetic field and the elastic surface lead to two completely different modulations to the cross section of the photodetachment.The oscillation amplitude depends on the strength of the magnetic field,the ion-wall distance and the photon polarization as well.Specially,for the circularly polarized photon-induced photodetachment,the cross sections display a suppressed(E E th) 1/2 threshold law with energy E in the vicinity above Landau energy E th,contrasting with the(E E th) 1/2 threshold law in the presence of only the magnetic field.The semiclassical calculation fits the quantum result quite well,although there are still small deviations.The difference is attributed to the failure of semiclassical mechanics.     

导心轨道模拟中对磁场计算方法的改进

在导心轨道的计算中,用离散傅立叶变换对二维磁场信息沿角向进行变换,得到各阶谐波分量随极向磁通变化的拟合公式,用此生成磁场。数值模拟结果表明,该方法在精度上和传统的样条插值一致,可以在角向和极向上求任意阶导数,为磁岛和撕裂膜的计算提供了便利.     

Hydrogen spectroscopy with a Lamb-shift polarimeter

A Lamb-shift polarimeter, which has been built for a fast determination of the polarization of protons and deuterons of an atomic-beam source and which is frequently used in the ANKE experiment at COSY-Jülich, is shown to be an excellent device for atomic-spectroscopy measurements of metastable hydrogen isotopes. It is demonstrated that magnetic and electric dipole transitions in hydrogen can be measured as a function of the external magnetic field, giving access to the full Breit-Rabi diagram for the 2²S_1/2 and the 2²P_1/2 states. This will allow the study of hyperfine structure, g factors and the classical Lamb shift. Although the data are not yet competitive with state-of-the-art measurements, the potential of the method is enormous, including a possible application to anti-hydrogen spectroscopy.