Ab initio investigations of the bound rovibrational levels of NeH 2 + , NeHD+, and NeD 2 +

Summary Bound rovibrational levels have been calculated for NeH ₂ ⁺ , NeHD⁺, and NeD ₂ ⁺ using three recent fits to an accurateab initio PES. The NeH ₂ ⁺ molecule behaves essentially as a linear molecule, the predicted rotational constant is 2.57 cm^–1. The fundamental frequencies are 811, 1189, and 1748 cm^–1 for the Ne-H ₂ ⁺ stretch, the Ne-H ₂ ⁺ bend and H ₂ ⁺ stretching modes, respectively.Dedicated to the 60th birthday of Prof. W. Kutzelnigg, Bochum     

Allowed transitions in silicon isoelectronic ions

Dipole‐allowed transitions have been studied for the first few members of the Si isoelectronic sequence. Transition energies, oscillator strengths, transition probabilities and quantum defect values have been estimated for the low‐ and high‐lying excited states of s and d symmetries up to the principal quantum number n=7 for these 3p open shell ions from P⁺ to Cr¹⁰⁺. Time‐dependent coupled Hartree–Fock (TDCHF) theory has been utilized to calculate such transition properties. Most of the results for transition energies, oscillator strengths, and transition probabilities for higher excited states are new. The transition energies for low‐lying excited states agree well with experimental data wherever available. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001     

Error Levels of Different Methods of Evaluation of TG Measurements

It follows from an analysis of the error levels of TG evaluation methods that it is a conceptual error to disregard the analogies of mass, energy and momentum streams of subordinate partial processes. This error is bypassed by means of the introduced method of dimensionless analysis and by determining the characteristic, constants-like data of thermal processes by using the measured data directly. These methods are very suitable for increasing the consistency of the calculated results by seeking for similarity, even in comparisons of measurements made under very different conditions and for emphasizing the differences too, quantitatively. With this new interpretation of TG processes, the idea of the kinetic compensation effect becomes only a consequence of the discussed conceptual error. This revised version was published online in August 2006 with corrections to the Cover Date.     

Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F1 and F2 spin-rotation levels of the CN products

One of the most spectacular yet unsolved problems for the ICN -band photodissociation is the non-statistical spin-rotation F₁ = N + 1/2 and F₂ = N − 1/2 populations for each rotation level N of the CN fragment. The F₁/F₂ population difference function f(N) exhibits strong N and λ dependences with an oscillatory behavior. Such details were found to critically depend on the number of open-channel product states, namely, whether both I (²P_3/2) and I (²P_1/2) are energetically available or not as the dissociation partner. First, in the asymptotic region, the exchange and dipole-quadrupole inter-fragment interactions were studied in detail. Then, as the diabatic basis, we took the appropriate symmetry adapted products of the electronic and rotational wavefunctions for the F₁ and F₂ levels at the dissociation limits. We found that the adiabatic Hamiltonian exhibits Rosen–Zener–Demkov type nonadiabatic transitions reflecting the switch between the exchange interaction and the small but finite spin-rotation interaction within CN at the asymptotic region. This non-crossing type nonadiabatic transition occurs with the probability 1/2, that is, at the diabatic limit through a sudden switch of the quantization axis for CN spin S from the dissociation axis to the CN rotation axis N . We have derived semiclassical formulae for f(N) and the orientation parameters with a two-state model including the 3A′ and 4A′ electronic states, and with a four-state model including the 3A′ through 6A′ electronic states. These two kinds of interfering models explain general features of the F₁ and F₂ level populations observed by Zare's group and Hall's group, respectively. © 2018 Wiley Periodicals, Inc.     

大学英语分层教学探讨

由于高校扩招，学生入校时英语成绩两极分化十分严重，这对大学英语教学形成了挑战。因材施教的教学原则和“i＋1”理论为大学英语分层教学提供了理论依据：按学生英语水平分层教学，教师有针对性地备课施教，并通过有效的教学管理机制，使学生始终处于积极活跃的状态，以达到较好的教学效果。     

Ga2Se3:Co2+光谱及Co-Se键长的研究

Ga_2Se_3是典型的A_2~ⅢB_3~Ⅵ型半导体材料、它在光电方面有很大的应用潜力而被广泛关注。采用Sugano-Tanabe强场近似理论,并引入平均共价因子N,利用经典的晶场能量矩阵公式,运用完全对角化方法,拟合了Ga_2Se_3:Co~(2 )晶体的吸收光谱,得到了与实验符合甚好的理论值,从而解释了Ga_2Se_3:Co~(2 )晶体的吸收光谱。同时研究了立方场下配体键长R与晶场参量Dq的变化关系,并从理论上计算了Co-Se键长。结果表明Co离子取代Ga_2Se_3中的Ga离子后,Co-Se键长比Ga-Se键长缩小0.1A。     

几何造型中的八叉树描述法

本文研究了几何造型中的八叉树描述法，提出了八叉树描述法中细分后的立方体分类新方法，该方法通过简单的计算，避免了复杂的面面相交及点分类计算，使立方体分类运算得以简化。实践证明该算法在工程应用中是非常有效的     

宝山钢铁总厂原水,工业水质的初步分析（Ⅰ）

对宝山钢铁总厂水库与栩水池在不同时间内所采的水样进行溶解氧，五日生化耗氧量，化学耗氧量，总氮及总磷的测定；也对水库底泥的总氮及总磷含量进行测定。从ＤＯ，ＢＯＤ５的总磷来看，水体未达到富营养化标准，从ＣＯＤｃｒ来看，水体均处于超富营养化状态；从总氮浓度来看，水体均处于中营养化和富营养化之间。     

关于5色K_4问题的两个新的结果

设Kn是具有n个顶点的完全图,f(n)是满足下列条件的最小正整数对于任意的正整数m≥(fn),存在Kn的一个m边着色,使得Kn中的任一个K4至少含5种颜色.Erd(o)s和Gyárfás给出了f(n)的上下界2/3n＜f(n)＜n;并且证明了f(9)=8.唐明元曾经证明了f(10)=9.作者曾经证明了f(11)=10,在此文中作者又进一步证明了f(12)=11,f(13)=12.     

浅谈高等数学分级教学

近年来，随着高校的不断扩大招生，致使同一学校甚至同一专业的学生的数学基础相差较大。普通高校高等数学分级教学成为必要的教学手段。分级教学就是根据学生对数学掌握的程度和兴趣将学生分成不同的层次。但同时也对教学方法，教学环节提出了要求。通过分级教学前后学生的成绩对比，可以看出实行分级教学，产生了良好的效果。