Surface core level shift observed on NiAl(1 1 0)

Using high resolution core level spectroscopy, a surface core level shift towards lower binding energy of −0.13 eV is determined for the 2p level of the outwardly relaxed Al surface atoms on NiAl(1 1 0). Density functional theory based calculations with inclusion of final state effects yield a value of −0.14 eV for this shift in excellent agreement with experiment. We show that the initial state approximation yields a value of +0.09 eV, i.e. the inclusion of final state relaxation effects is vital not only to obtain the correct value but even the correct sign for this shift.     

Criterion of homogeneous boiling-up of superheated liquids

It is difficult to eliminate the effect of vessel walls and impurities in practical studies of boiling-up of strongly superheated liquids. Therefore, some doubts are always cast upon validity of experiments and their agreement with the classical theory of homogeneous stationary nucleation, impairing the verification of theoretical considerations. This paper reports main results of the theory of homogeneous nucleation and presents formulas for calculating the work of formation of a critical nucleus by an incline of the accessible superheating boundary on isobars and isotherms. Matching of experimental and theoretical values of the work of formation was considered as the homogeneous boiling-up criterion. Calculations by isobars and isotherms were made for some liquids. The theoretical values of the work of formation of a critical nucleus were 1.23–4.5 times higher than the corresponding empirical values for all the liquids, i.e., they were much higher than the calculation error. Thus, boiling-up of the studied liquids was not homogeneous and, hence, it did not correspond to the classical theory of nucleation. The work was financially supported by the President of the Russian Federation (No. NSh-4429.2006.8) and the Russian Foundation for Basic Research (Grant No. 07-08-00575-a).     

Analysis on cohesive crack opening displacement considering the strain softening effect

In order to investigate the crack propagation in quasi-brittle materials like rock, ceramic and concrete, Hillerborg and his co-researchers abstracted the fracture process zone in front of a stress free crack in terms of a “fictitious crack zone”. On the fictitious crack zone, cohesive stresses distribute following a given softening relationship of stress vs. crack opening. Based on the polynomial or power series expression of cohesive crack opening displacement, the relationship of the cohesive stress vs. the crack opening displacement is established using elastic theory and integral equation, and some unknown physics variables are obtained using variation approach. The calculation results gained in this paper are close to the experimentally test ones.     

浅谈限额设计在工程设计中的应用

着重介绍了如何在整个设计过程中,采用限额设计等有效措施来控制工程建设投资,在保证质量的前提下,获取最大的经济效益。     

大学生思想政治教育工作加强人文关怀和心理疏导的思考与实践

做好当前的学生思想政治教育工作,必须注重强化人文关怀和心理疏导,实施经济资助与关\"心\"服务并举,建立分类引领、全员参与、覆盖全程的人文关怀教育机制,营造出全员、全过程、全方位、全环节育人的良好氛围,彰显教育效果、和谐校园,从而培育出全面发展的人才。     

高校三级跳远运动员踏跳能力的研究

运用生物力学方法,对高校三级跳远运动员跨步跳踏跳、跳深接跳远进行了测试,获得了有关运动学、动力学参数,通过分析与比较,试图了解高校三级跳远运动员踏跳时下肢肌的工作效果,为高校三级跳远的力量训练提供参考     

A new algorithm for the fixed-node quantum Monte Carlo method

A novel algorithm is proposed for the fixed-node quantum Monte Carlo (FNQMC) method.In contrast to previous procedures,its "guiding function" is not optimized prior to diffusion quantum Monte Carlo (DMC) computation but synchronistically in the diffusion process The new algorithm can not only save CPU time,but also make both of the optimization and diffusion carried out according to the same sampling fashion,reaching the goal to improve each other This new optimizing procedure converges super-linearly,and thus can accelerate the particle diffusion During the diffusion process,the node of the "guiding function" changes incessantly,which is conducible to reducing the "fixed-node error" The new algorithm has been used to calculate the total energies of states X3B1 and a1A1 of CH2 as well as π-X2B1 and λ-2A1 of NH2 The singlet-triplet energy splitting (λEsT) in CH2 and π energy splitting in NH2 obtained with this present method are (45 542±1.840) and (141.644±1.589) kJ/mol,respectively The calculated     

Structural chemistry of bimetallic hydride complexes of titanium and aluminium: I. Crystal and molecular structure of [(η5-C5H5)2,Ti(μ-H)2AlH2]2(CH3)2NCH2CH2N(CH3)2C6H6

The structure of a titanium aluminium hydride complex of composition [(C₅H₅)₂TiAlH₄]₂(CH₃)₂NC₂H₄N(CH₃)₂C₆H₆ has been determined by X-ray diffraction. The complex forms triclinic crystals with unit cell dimensions a = 8.406(2), b = 10.117(2), c = 11.269(3) Å; α = 112.01(2)°, β = 109.25(2)°, γ = 87.04(2)°, space group P$\text{1}$, Z = 2 and density d = 1.21 g/cm³. The structure was refined to give a discrepancy index R = 0.056. The crystals are composed of centrosymmetric molecules of (Cp₂TiAlH₄)₂TMEDA (Cp = η⁵-cyclopentadienyl) and molecules of crystal benzene. Two moieties of Cp₂TiH₂AlH₂ are linked by a tetramethylethylenediamine molecule (r_AlN 2.11 Å). The aluminium atom is bonded to a titanium atom by a double hydride bridge (r_AlH b = 1.8, 1.6 Å, r_TiH b = 1.6 Å), and has trigonal bipyramidal stereochemistry, [H₄N] (r_AlH t = 1.6 Å).     

Ditertiary phosphine complexes of (ν-allyl)dicarbonylmolybdenum(II) and -tungsten(II)

Compounds of the type [XM(CO)₂(ν-allyl)L₂] (where X = Cl and Br; M = Mo and W; L₂ = Ph₂PCH₂PPh₂ and Ph₂ PCH₂CH₂PPh₂) have been prepard from the corersponding MeCN complexes. The spectral properties of these compounds and the effects of chelate rign size on ³¹P coordination shifts and J(¹⁸³W—³¹P) have been investigated.