液态低沸点气体的表面张力

利用双毛细管法测定了液氮沸点温度下液氮的表面张力。用非线性方程γ=γ0(1-T/TC)n描述了液态N2、O2、Ar、Xe、H2、Ne、He、F2和Kr的表面张力与温度的关系,并采用一元线性回归的方法拟合了上述各流体的参数γ0和n,准确度高于文献值,说明方程能正确表达表面张力与温度的关系。这些数据有利于对上述低沸点气体进行准确的热力学计算。     

CALCULATION OF THE RELATIVISTIC CORRECTION ENERGIES OF Ne-LIKE IONS WITH ORBITAL POLARIZATION CORRECTION

This paper reports the theoretical calculation of Breit, self-energy, and vacuum polarization corrections in the Ne-like system using multi-configuration Dirac-Fock method with the orbital polarization. The relations of these corrections with the atomic number and the orbital symmetries are shown and the calculated correction energies are compared with other calculated results. Our Breit correction energies are all smaller by 1eV as maximum than the other theoretical Breit correction energies and the differences reveal ystematical relation with atomic number. It is found that the configuration interactions have great effect on Breit corrections while the orbital polarization has much smaller effect on Breit corrections. The self-energy and vacuum polarization obtained by our calculation are much different from that in previous literatures for some transitions.     

液态低沸点气体的表面张力

利用双毛细管法测定了液氮沸点温度下液氮的表面张力。用非线性方程γ＝γ°（１－Ｔ／Ｔｃ）＾ｎ描述了液态Ｎ２、Ｏ２、ＡｒＸｅ、Ｈ２、Ｎｅ、Ｈｅ、Ｆｅ和Ｋｒ的表面张力与温度的关系,并采用一元性回归的方法拟合了上述各流体的参数γ°和ｎ,准确度高于文献值,说明方程能正确表达表面张力与温度的关系。这些数据有利于对上述低沸点气体进行准确的热力学计算。     

AunLa(n=1-8)团簇的密度泛函研究

采用密度泛函理论（DFT）中的杂化密度泛函B3LYP方法,在LANL2DZ基组水平上研究了AunLa (n=1-8)团簇的几何结构。计算并讨论了基态结构稳定性及电子性质。结果表明,当n=3-8时,基态结构均为三维结构且La原子趋向与更多的Au原子结合。团簇二阶能量差分,能隙和化学硬度计算结果显示除了AuLa外,具有偶数数目的团簇比奇数数目的团簇具有更好的稳定性,其中,Au3La团簇的稳定性相对较好。     

Density functional study of Agn-1Y (n=2-10) clusters

Employing the density functional theory, we investigate the lowest-energy geometric, the stable and the electronic properties of Ag_n-1Y (n=2-10) clusters in this paper. The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level. Meanwhile, the differences in geometry, stability and electronic properties between Ag_n and Ag_n-1Y (n=2-10) clusters are also studied. The results show that for the doping of the yttrium atoms, the structures and the average binding lengths of the Ag_n clusters are greatly changed. In addition, the thermodynamic stabilities of the Ag_n clusters are enhanced generally with the doping of the Y atoms. In addition, the chemical stabilities of the Ag_n-1Y clusters are still improved compared with that of the three-dimensional Ag_n clusters.     

椭圆空气孔矩形结构光子晶体光纤的高双折射及限制损耗分析

提出了以包层为椭圆空气孔的矩形结构光子晶体光纤,采用有限元法分析了光子晶体光纤的双折射和损耗特性.研究表明:当光子晶体光纤中心缺失两个空气孔,即Λx=1.0μm,Λy=2.0μm时,在1.55μm处双折射可以达到1.98×10-2;在芯区引入小的椭圆空气孔时,双折射与引入椭圆空气孔的大小、长短轴的比例和空气孔的位置有关;芯区引入空气孔后,使光模场发生了形变,同时减少了向包层的泄漏,其损耗相比未引入空气孔小;增加包层的层数,发现包层层数对光纤双折射和损耗几乎没有影响,当包层层数N4时,损耗小于10-3量级.     

Density functional theory study of Mg_2Ni_n(n= 1–8) clusters

The density functional theory B3PW91 with LANL2DZ basis sets has been used to study the possible geometries of Mg2Nin(n = 1–8) clusters. For the lowest energy structures of the clusters, stabilities, electronic properties, and natural bond orbital(NBO) are calculated and discussed. The results show that the doped Mg atoms reduce the stabilities of pure Ni clusters. The Mg2Ni2, Mg2Ni4, and Mg2Ni6clusters are more stable than neighboring clusters. The system appears magic number characteristics. In addition, the hybridization phenomenon occurs, owing to the interaction of Mg and Ni. The result of charge transfer is that Ni atom is negative and the Mg atom is positive. We also conclude that the 3p and 4d orbitals of the Ni atom have an effect on the stabilities of the clusters.     

光子晶体中掺杂激活杂质的光增益研究

本文借助光子晶体中二能级原子的自发辐射理论说明缺陷态局域场存在的必然性以及局域场基本性质,为研究掺杂自发辐射的内在规律提供了理论依据,在此基础上,将自发辐射理论与数值模拟相结合,在缺陷介质中掺入和未掺入激活杂质时,数值模拟研究一维光子晶体的掺杂局域场特征以及受激辐射增强和透射率大于1现象与光子带隙边缘群速度异常和掺杂层复有效折射率负的虚部之间的内在规律,由此说明如在光子晶体的缺陷介质中掺入激活杂质,复有效折射率具有负的虚部,光子禁带中会出现品质因子非常高的杂质态,具有很大的态密度,这样便可实现自发辐射的增强,出现较强的受激辐射放大,在带隙的边缘处,光子晶体的群速度较小或群速度异常,受激辐射放大最容易出现在靠近光子带隙的边缘。     

类氦离子V21+精细能级结构及跃迁光谱的相对论计算

采用加轨道极化修正的相对论多组态Dirac-Fock方法,计算了类氦离子 V21+的跃迁几率和跃迁波长,所得结果与实验值吻合,比较了极化对能级、能级间隔 和不同类型跃迁的影响,并讨论了轨道极化修正函数。     

Variation of dielectronic satellite intensity factors with n for dielectronic recombination processes in selected lithium—like ions

Satellite intensity factors F^*₂(s→f) have been calculated for the 1s²2s+εl→(1s²3l′nl″)^*→1s²2sml''+hν dielectronic recombination processes of lithium-like V, Cu, Se, Ag and Ba ions. The relevant atomic parameters have been calculated explicitly for all intermediate resonance states |s〉≡|1s²3l′nl″SLJ〉 with n=3－9 in the intermediate coupling scheme. The 1/n³ scaling, which has often been used in extrapolating F^*(s→f) for n≥4, is tested against these values of F^*₂(s→f).