Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2

The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.     

条件非线性最优扰动方法在陆面过程模式参数优化中的扩展应用初探

本文旨在探讨条件非线性最优扰动(CNOP)方法在陆面过程模式的参数优化工作方面的扩展应用.使用通用陆面模式(CoLM)和CEOP地面基准站——吉林通榆站退化草地2006年生长季的资料,针对土壤颜色、砂土比例和叶面积指数等关键模式参数,使用感热通量、潜热通量和浅层土壤温湿度作为检测变量,设计了单参数和多参数优化试验.结果表明,CONP扩展方法得到的优化参数提高了CoLM对检测变量的模拟能力,并且多参数的优化结果明显优于单参数的优化结果,在模式模拟偏差较大的土壤湿度方面改进尤为显著,此外,使用了差异进化算法( 关键词： 条件非线性最优扰动(CNOP) 陆面过程模式 参数优化     

Propagation and interaction of ion-acoustic solitary waves in a quantum electron-positron-ion plasma

This paper discusses the existence of ion-acoustic solitary waves and their interaction in a dense quantum electron-positron-ion plasma by using the quantum hydrodynamic equations.The extended Poincar’e-Lighthill-Kuo perturbation method is used to derive the Korteweg-de Vries equations for quantum ion-acoustic solitary waves in this plasma.The effects of the ratio of positrons to ions unperturbation number density p and the quantum diffraction parameter H e (H p) on the newly formed wave during interaction,and the phase shift of the colliding solitary waves are studied.It is found that the interaction between two solitary waves fits linear superposition principle and these plasma parameters have significantly influence on the newly formed wave and phase shift of the colliding solitary waves.The investigations should be useful for understanding the propagation and interaction of ion-acoustic solitary waves in dense astrophysical plasmas (such as white dwarfs) as well as in intense laser-solid matter interaction experiments.     

发红色荧光铽配合物的合成及荧光性能的研究

以二苯甲酰甲烷(HDBM)为第一配体,邻菲罗啉(phen)和二吡啶并[3,2-a:2',3'-c]哇喔啉(dpq)为第二配体合成两种三元铽配合物,并进行元素分析、稀土络合滴定、摩尔电导率、红外光谱、紫外光谱、荧光激发和发射光谱的测定,推测化合物的组成分别为:Tb(DBM)3phen,Tb(DBM)3dpq.DBM通过氧...     

金刚石压腔蛇纹石原位拉曼光谱研究

在金刚石压腔中,运用激光拉曼光谱技术对高压下蛇纹石矿物结构及其稳定性进行了原位观测与研究。实验获得蛇纹石在常温下从0.1～5 140MPa的拉曼光谱数据。研究发现,蛇纹石低频拉曼谱峰388,471,692和705cm-1随压力增加有规律地向高频偏移;层内羟基3 664cm-1峰和层间羟基3 696cm-1峰与压力呈明显的正相关性。层内羟基3 664cm-1峰随压力变化的斜率为3.3cm-1.GPa-1,层间羟基3 696cm-1峰在2.0GPa时斜率由8.3cm-1.GPa-1变为1.1cm-1.GPa cm-1。在实验温压条件下,蛇纹石未发生脱水作用。     

Upconversion fluorescence property of Er/Yb-codoped novel bismuth-germanium glass

Infrared-to-visible upconversion fluorescence property of Er³⁺/Yb³⁺-codoped novel bismuth-germanium glass under 975 nm LD excitation has been studied. Intense green and red emissions centered at 525, 546 and 657 nm, corresponding to the transitions ²H_11/2→⁴I_15/2, ⁴S_3/2→⁴I_15/2, and ⁴F_9/2→⁴I_15/2, respectively, were observed at room temperature. The quadratic dependence of the 525, 546 and 657 nm emissions on excitation power indicates that a two-photon absorption process occurs. The structure of the bismuth-germanium glass has been investigated by peak-deconvolution of FT-Raman spectrum, and the structural information was obtained from the peak wavenumbers. This novel bismuth-germanium glass with low maximum phonon energy (∼750 cm⁻¹) can be used as potential host material for upconversion lasers.     

Optimal design for hollow fiber inner-coated by dielectric layers with surface roughness

We report the optimal design for hollow fiber inner-coated with metallic and multidielectric layers by using ray-optics theory. Transmission characteristics of the multilayer hollow fiber are more dependent on the film surface roughness in the IR region. Comparisons of fibers with smooth and rough films are made and discussed in detail. The optimal design for film thickness, inner radius, and the number of layers and refractive indices is presented. The calculation results are important for structure design, material selection, and fabrication when considering imperfections in film-coating techniques. Multilayer fibers are fabricated based on the calculation and experimental results agree with the theoretical ones.     

One-step solution synthesis of Fe2O3 nanoparticles at low temperature

A new synthesis method of α-Fe₂O₃ nanoparticles was developed, in which the ferrous and ferric salts as well as polyaniline acted as the precursor and dispersant, respectively. From the investigation of X-ray diffraction and FT-IR spectra, the α-Fe₂O₃ nanoparticles can be directly prepared by the co-precipitation method without high-temperature calcining. Transmission electron microscope (TEM) and scanning electron microscope (SEM) observation revealed that the α-Fe₂O₃ nanoparticles had average diameters ranging from 30.0 to 75.0 nm. Compared with previous methods, this present method shows an easy processing and can be applied on the large-scale produce of α-Fe₂O₃ nanoparticles in one step.     

Reversible transition between thermodynamically stable phases with low density of oxygen vacancies on the SrTiO3(110) surface

The surface reconstruction of SrTiO3(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4×1) and (5×1) is controlled by adjusting the surface metal concentration [Sr] or [Ti]. Resolving the atomic structures of the surface, DFT calculations verify that the phase stability changes upon the chemical potential of Sr or Ti. In particular, the density of oxygen vacancies is low on the thermodynamically stabilized SrTiO3(110) surface.