Theoretical study of the electronic structure of LiNa and LiNa<Superscript>+</Superscript> molecules

Adiabatic potential energy, spectroscopic constants, dipole moments, and vibrational levels of the lowest electronic states of the alkali dimer LiNa molecule dissociating into Na (3s, 3p, 4s, 3d, and 4p) + Li (2s, 2p, 3s, and 3p) in ^1,3Σ, ^1,3Π, and ^1,3Δ symmetries are presented. Adiabatic results are also reported for ²Σ, ²Π, and ²Δ electronic states of the molecular ion LiNa⁺ dissociating into Li (2s, 2p, 3s, and 3p) + Na⁺ and Li⁺  + Na(3s, 3p, 4s, 3d, and 4p). We use an ab initio approach involving a non-empirical pseudopotential for the Li (1s²) and Na (1s²2s²2p⁶) cores and core valence correlation correction. A very good agreement is obtained for some lowest states of the LiNa and LiNa⁺ molecules for spectroscopic constants with the available theoretical works. The existence of numerous avoided crossings between electronic states of ²Σ and ²Π symmetries is related to the charge transfer process between the two ionic systems Li⁺Na and LiNa⁺.     

Symmetry Groups and Exact Solutions of New （4＋1）-Dimensional Fokas Equation

In this paper, we investigate symmetries of the new （4＋1）-dimensional Fokas equation, including point symmetries and the potential symmetries. We firstly employ the algorithmic procedure of computing the point symmetries. And then we transform the Fokas equation into a potential system and gain the potential symmetries of Fokas equation. Finally, we use the obtained point symmetries wave solutions and other solutions of the Fokas equation. and some constructive methods to get some doubly periodic In particular, some solitary wave solutions are also given.     

Stable solutions for qq^- bound states with a regularized Breit potential

The Breit interaction contains singular terms which may lead to an instability in quark-antiquark bound state calculations. We regularize the Breit interaction by multiplying the singular terms in momentum space by the form factor μ^2/（q^2＋μ^2） such that the interaction is not singular at the origin and the intermediate-and long-range parts of the interaction remain unchanged. The singular terms in the Breit potential find their stable contributions in the calculations after being multiplied by the form factor with different powers. Such a regularized Breit potential with a linear and a relativistically corrected confining potential are applied to the study of qq^- bound states. The spectra for most familiar mesons are consistently obtained and agree well with the experimental data.     

Partial electrical potential distribution around nanospheres in metallic nanostructured films

In light of the nanostructured surface model, where half-spherical nanoparticles grow out symmetrically from a plane metallic film, the mathematical model for the partial electrical potential around nanospheres is developed when a uniform external electric field is applied. On the basis of these models, the three-dimensional spatial distribution of the partial electrical potential is obtained and given in the form of a curved surface using a numerical computation method. Our results show that the electrical potential distribution around the nanospheres exhibits an obvious geometrical symmetry. These results could serve as a reference for investigating many abnormal phenomena such as abnormal infrared effects, which are found when CO molecules are adsorbed on the surface of nanostructured transition metals.     

PH, PD和PT分子常数理论研究

采用内收缩多参考组态相互作用(MRCI)方法和包含Davidson修正(+Q) 的MRCI方法结合相关一致基aug-cc-pV5Z研究了PH (X³Σ^-, a¹Δ和A³∏)分子的势能曲线. 在同位素质量识别的基础上对势能曲线进行拟合, 得到PH, PD和PT分子各个电子态的光谱常数(T_e, R_e, ω_e, ω_ex_e, α_e和 B_e). 通过与已有实验数据的比较发现, 本文的结果与实验结果非常一致. 对于PH, PD和PT分子的Σ^-电子态, 计算得到了J = 0时的前12个振动态. 对于每一个振动态, 还分别计算了它的振动能级、惯性转动常数和离心畸变常数. 与其他理论结果和实验数据进行比较可知, 本文的结果更精确、更完整. 文中PD和PT分子的光谱常数和分子常数均属首次报导.     

高频原子波导中冷原子的磁导引

建立了高频原子波导模型,分析了铷冷原子在该波导内与磁场的相互作用势。高频波导线圈输入电流,在线圈中心轴线区域的势阱深度为mK量级,在线圈的径向能对温度为100 K左右的冷原子实现囚禁。通过分析可知改变输入波导线圈的输入电流大小,可改变势场的大小。计算了进入高频原子波导的冷原子和波导磁场产生相互作用束缚力的大小。在波导轴线中心区域,原子受到的束缚力较大,最大为1.710－23 N,为原子所受重力的10倍。     

Co掺杂MgF2电子结构和光学特性的第一性原理研究

基于密度泛函理论（DFT）的第一性原理平面波超软赝势方法,计算了Co掺杂MgF₂晶体的几何结构、电子结构和光学性质.结果表明,Co掺杂导致MgF₂晶体结构畸变,可能发生一种类四方和斜方型结构相变.由于Co原子的加入,体系的禁带宽度减小,可观察到半导体—金属性转变.计算也表明,Co掺杂对静态介电常数和光吸收系数有重要调制作用,所得结果与最近实验测量很好相符,揭示了Co:MgF₂体系在光学元器件方面的潜在应用. 关键词： 密度泛函理论（DFT） 第一性原理 超软赝势 2')" href="#">Co掺杂MgF₂     

利用Gupta势结合遗传算法研究ConCu55－n(n=0—55)混合团簇的结构演化及基态能量

采用半经验的Gupta多体势结合遗传算法对Co_nCu_55－n(n=0—55)混合团簇的基态结构和能量进行了研究,发现这些混合团簇的基态结构是在Co₅₅,Cu₅₅单质团簇(Mackay二十面体)的基础之上发生的畸变;从n=0(Cu₅₅)开始,Co原子从中心到表面,从棱到顶点依次、连续替换Cu原子;基态结构与键能较大键的数目及其平均键长有关;Co₁₃Cu₄₂具有最稳定的结构,13个Co原子全部位于团簇内部形成Mackay二十面体对整个团簇的稳定性有显著影响. 关键词： 团簇 结构和能量 Gupta势 遗传算法