多个未满l次壳层等效电子LS耦合原子态的多重谱项

给出用Matlab编程计算多个未满l次壳层的等效电子LS耦合原子态的矩阵计算方法,具体计算了4f75d电子组态LS耦合原子态的多重谱项的重数.     

周期性势场中电子波函数及能量本征值研究

固体物理学是基础理论学科与应用学科之间的桥梁,也是一门实验与理论相结合的科学,它在近代尖端科学技术中占有很重要的地位.这门学科涉及到较强的数学知识的应用,同时还需要量子力学、     

2+1维SU(2)格点规范场胶球波函数的高阶RPA计算

采用无规相近似(RPA)耦合集团展开方法求解薛定谔本征值方程,计算高阶胶球波函数. 在计算中,用空心Wilson圈图作为试探波函数,对特殊Wilson圈图作近似处理,计算出的2+1维SU(2)格点规范场的六阶和七阶胶球波函数的μ0F和μ2F及相关参数z 在弱耦合区(β=4.8-9.6)出现较好的标度行为,七阶真空能量在整个区域(β=0.8-8.0)与六阶真空能量一致.     

氦原子1snd(n=4—11)组态下1D—3D谱项分裂值的计算

利用多体微扰理论(MBPT)计算了氦原子1snd(n=4—11)组态的１Ｄ—^３Ｄ谱项分裂值.基于两种不同的模型分别计算Rayleigh-Shrdinger微扰展开式中仅含束缚态的部分和包含连续态的部分.对于束缚态,较严格地通过自洽迭代求解Hartree方程构造零级近似波函数,并利用积分处理方法对无穷项求和中的余项给出了近似算法.而对于连续态波函数,则采用简化的氢原子势模型.按照Rayleigh-Shrdinger微扰展开方法,将Rydberg态的微扰论修正计算至三级.计算表明,二级和三级微扰对谱项分裂的贡献主要来自于束缚态求和部分.单态-三重态精细结构分裂的计算结果与两组实验结果基本符合.关键词：氦原子Rydberg态多体微扰组态波函数能级分裂     

内壳层电子激发(电离)诱发的电子波函数的弛豫及其对辐射跃迁概率的影响

利用多组态Dirac_Fock(MCDF)理论方法,通过对Ar原子在基组态3p⁶和激发组态1s^-14s,2s^-14s,2p^-14s,3s^-14s,3p^-14s情况下电子波函数的计算,系统地研究了不同内壳层电子激发(或电离)引起的电子波函数的弛豫现象以及由此导致的k_α和k_β线的跃迁波长和概率的变化情况,并与以往的理论结果进行了比较. 关键词：MCDF方法弛豫效应电子波函数跃迁概率     

(2+1)维SU(2)真空波函数四级近似的解析计算

考虑到幺模条件造成波函数选取的任意性,把不连接图代换成复杂的连接图,重新计算μ₀和μ₂得到更令人满意的结果．     

(2+1)维SU(2)真空波函数五级近似的解析计算

采用截断本征方程的方法,利用么模条件,合理选取图形,由一至四阶图推出五阶图,计算出五级真空波函数的μ₀和μ₂与四级真空波的μ₀和μ₂有较大的差别,初步看到该方法的收敛性不能令人满意,并有待于进一步研究.     

2+1维SU(2)规范场真空波函数的研究

利用强耦合展开和本征函数以及变分方法研究了真空波函数,将这些结果进行了比较．     

用改进的格点哈密顿量计算1+2维U(1)规范场真空波函数

从格点U(1)规范场论中改进的哈密顿量出发,推导出截断本征方程.并对2+1维U(1)规范场真空波函数进行数值计算,验证了理论的预言:对格点哈密顿量进行改进能使真空波函数的标度行为明显地改善.     

第一性原理计算MgBeN(N=1-7)团簇的最低能量结构及其电子性质

本文从第一性原理出发,利用密度泛函理论(DFT)计算了MgBeN(N=1-7)团簇的最低能量结构及其电子性质.计算结果表明,MgBeN(N=1-7)团簇最低能量结构的对称性与单一组分的铍团簇相比有所降低,Mg-Be最近邻原子间距和能隙随团簇尺寸的增加出现了振荡现象.从结构稳定性上来看,N=3是MgBeN(N=1-7)团簇的一个幻数.     

RHEED wave functions and the effect of reconstruction on secondary electron emission from the Si(1 0 0) surface

The effect of surface reconstruction on contrast in scanning electron microscopy of the Si(1 0 0)-2 × 1 surface is investigated. A theory of the initial secondary production rate is developed and an upper bound on the rate is shown to depend on the product of the integrated intensities of the initial and final RHEED states. These states are calculated with a reflection matrix method and their depth dependence is investigated. The results are used to analyse scanning electron microscopy contrast in images of 1 × 2- and 2 × 1-regions of the Si(1 0 0)-2 × 1 surface reported by Watanabe et al. The calculated integrated intensities are consistent with the experimental images and with the experimentally observed dependence of the contrast on the azimuth of the incident electron beam. This supports the idea that the observed contrast is caused by the effect of surface reconstruction on the RHEED states.     

Sn/Ge(1 1 1) α-phase: characterization of image resonances by specular electron reflection and selective electron scattering

Image potential resonances on the Sn/Ge(1 1 1) α-phase are investigated by two closely related methods: specular electron reflection and so-called selective electron scattering. Electrons from image resonances are detected on this surface at 120 and 300 K, i.e. below and above the phase transition at about 200 K. The dispersion of the image resonances reveals at these two temperatures equivalent effective electron masses, which are characteristic for this type of electronic surface states. The results of the two methods are consistent according to the similarity of the scattering processes. Changes in the loss peak intensity with the annealing temperature are assigned to the surface quality and are reflected by characteristic photoemission intensities.     

Spectroscopic study of rotational energy distribution of BH (A 1Π) and electronic excitation temperature determination

Emission spectra of BH(A ¹Π-X ¹Σ⁺) system were recorded and studied using a low pressure (3.0 torr) arc in flowing hydrogen and argon + hydrogen mixture. The rotational distributions in theA ¹Π state determined from the intensities of rotational lines for the 0–0 band of theA-X system conforms to a Maxwellian distribution with effective rotational temperature of 1000 ± 50°K. Intensities of Balmer lines of hydrogen were measured and used to determine electronic excitation temperature which was found to be around 2000°K.     

Explicit and exact travelling plane wave solutions of the （2＋1）—dimensional Boussinesq equation

The deformation mapping method is applied to solve a system of (2+1)-dimensional Boussinesq equations. Many types of explicit and exact travelling plane wave solutions, which contain solitary wave solutions,periodic wave solutions,Jacobian elliptic function solutions and others exact solutions, are obtained by a simple algebraic transformation relation between the (2+1)-dimensional Boussinesq equation and the cubic nonlinear Klein－Gordon equation.     

Structure of the hydrogen stabilized MgO(1 1 1)-(1 × 1) surface from low energy electron diffraction (LEED)

A structural study has been performed on the MgO(1 1 1)-(1 × 1) surface by low energy electron diffraction (LEED) using experimental data obtained with a delay-line-detector LEED (DLD-LEED) system to minimize electron damage. It was found that the surface is terminated by a hydroxide layer with the top O-Mg interlayer spacing equal to 1.02 Å, which is close to the spacings between Mg and O planes in bulk brucite crystals (Mg(OH)₂). This is in good agreement with a recent study using photoelectron diffraction (PhD) spectroscopy and density functional theory calculation (DFT) [V.K. Lazarov, R. Plass, H.-C. Poon, D.K. Saldin, M. Weinert, S.A. Chambers, M. Gajdardziska-Josifovska, Phys. Rev. B 71 (2005) 115434]. The second interlayer spacing shows a small expansion of 3% and the third is bulk-like, while the DFT calculation predicted that the spacings below the top one are all bulk-like. This result clearly favors hydroxylation [K. Refson, R.A. Wogelius, D.G. Fraser, M.C. Payne, M.H. Lee, V. Milman, Phys. Rev. B 52 (1995) 10823] as a way of stabilizing the MgO(1 1 1) surface at low temperature over metallization, which has a top layer spacing of 0.86 Å for O termination and 1.25 Å for Mg termination [Lazarov et al. 2005; T. Tsukada, T. Hoshino, Phys. Soc. Jpn. 51 (1982) 2562, J. Goniakowski, C. Noguera, Phys. Rev. B 60 (1999) 16120].     

SO-2(2B1)离子的结构与势能函数

用二次组态相互作用方法 ,在 6 31 1G(d)基组水平上对SO-2 离子进行了理论计算 ,得到了它的结构、能量、谐振频率和力学性质 ,其结果与实验值符合得非常好 .在此计算的基础上 ,应用多体展式理论方法推导出SO-2 离子的解析势能函数 ,该函数正确反映了SO-2 离子的结构特征和能量变化     

New families of non-travelling wave solutions to the （2＋1）-dimensional modified dispersive water-wave system

In this paper, we introduce a further generalized projective Riccati equation method and apply it to solve the (2 1)-dimensional modified dispersive water-wave system. Many new types of non-travelling wave solutions are obtained for this system.     

Lump,lumpoff and predictable rogue wave solutions to the (2+1)-dimensional asymmetrical Nizhnik-Novikov-Veselov equation

This paper mainly uses Hirota bilinear form to investigate the (2+1)-dimensional asymmetrical Nizhnik-Novikov-Veselov equation. We obtain the general lump solutions and discuss its positiveness, the propagation path, amplitude and position at any time. Based on the general lump solutions, lumpoff solutions which a combination of lump solitons and stripe solitons, are also triumphantly acquired. Similarly, according to the general lump solutions, we are also consider a particular rogue wave by introducing a pair of stripe solitons, and research its predictability which include the time of the rogue wave appearance, position at time, propagation path and the maximum value of wave height. Finally, some figures are given to explain the movement mechanism of these solutions.