类氢及碱金属原子激发态寿命的半经典计算公式

根据对应原理,得到了类氢原子能态平均寿命半经典的计算公式τ(n,l),然后利用相对论单通道量子数亏损理论进行推广,得到用来计算考虑总角动量J的激发态寿命公式τ(n,l,l+1/2)和τ(n,l,l-1/2),利用单通道量子数亏损理论得到了碱金属原子n、l远大于1时激发态寿命的半经典公式τ(n.l)=τ0(m+M/nm/v/+M)2v7l(l+1/2)/n4,其计算结果和实验数据符合的很好.     

Defect of the five-thirds law using the Wiener-Hermite expansion

Application of the refined Wiener-Hermite expansion with moderate to high Reynolds numbers Re to homogeneous, isotropic turbulence is presented. The results show a defect to Kolmogorov's five-thirds law, increase in the absolute value of the exponent comparable with many theoretical predictions. Midrange spectra up to fluctuation Reynolds numbers of 10⁸ show little, if any, dependence of the defect on Re, as long as the initial spectra do not deviate too far from their equilibrium states. The renormalization scheme has also been proven to have no effect on the final shape of the spectrum.     

钙钛矿型La_((1 x)/2)Sr_((1-x)/2)Co_(1-x)Cu_xO_3催化CO氧化活性与表征

研究了钙钛矿型LaSrCoCu_xO_3催化剂对CO氧化反应的催化活性及其表面氧的催化作用．结果表明，x＝0．4的催化剂对CO氧化具有最高催化活性，常压及本实验条件下CO完全氧化的最低温度为168℃；催化剂均为氧缺陷化合物，吸附于表面晶格氧缺陷上的吸附氧是CO氧化反应的活性氧物种；并发现催化剂中存在有非常价态的C04 ，认为CO氧化反应是通过吸附氧调变Co3 和Co4 价态而进行．     

氮原子在Ni平坦和缺陷表面上的吸附和振动

 构造了氮－镍相互作用的5－参数Morse势，研究了氮原子在Ni（\r\n100），Ni（110）和Ni（111）平坦表面的吸附和振动，获得了氮原子\r\n在三个低指数表面的吸附位、吸附构型、结合能和本征振动等数据，计\r\n算结果与实验结果非常吻合．同时，与Ni（100）表面对比，系统研究\r\n了氮原子在Ni（510）台阶面的吸附和扩散．计算结果表明，氮原子在\r\n台阶下部形成最稳定的吸附态，台阶对下台面上扩散的氮原子形成捕获\r\n势，对上台面上扩散的氮原子形成反射势．     

Adsorption of organic substances on broken clay surfaces: a quantum chemical study

Hydrogen-bonded interactions between local defect structures on broken clay surfaces modeled as molecular clusters and the organic molecules acetic acid, acetate, and N-methylacetamide (NMA) have been investigated. Density functional theory and polarized basis sets have been used for the computation of optimized interaction complexes and formation energies. The activity of the defect structures has been characterized as physical or chemical in terms of the strength of the hydrogen bonds formed. Chemical defects lead to significantly enhanced interactions with stronger hydrogen bonds and larger elongation of OH bonds in comparison to the physical defects. The type of interaction with the defect structure significantly influences the planarity of the model peptide bond in NMA. Both cases, enhancement of the planarity by increase of the CN double bond character and strong deviations from planarity, are observed.     

铌酸锂晶体性能的组成依赖性(英文)

总结了铌酸锂晶体的各项性能指标,显示了其对晶体实际组成的强烈依赖性.利用化学键模型定量地解释了这种依赖性产生的根源,从而说明了制约该晶体性能提高的关键因素是晶体结构中的缺陷控制.     

Gorenstein AC亏范畴*

作者定义了Gorenstein AC导出范畴 D^b_gac(R)并且和导出范畴作了一些比较.作者定义了Gorenstein AC奇点范畴 D^b_gacsg(R),在这个范畴中具有有限Gorenstein AC- 投射维数的模都是零对象.同时, 作者给出了由Gorenstein AC- 投射模构成的稳定范畴到奇点范畴的三角嵌入 F : GAC → D^b_sg(R) .通过作函子 F 的商引入Gorenstein AC亏范畴 D^b_gacd(R),并且给出三角等价 D^b_gacd(R) = D^b_gacsg(R)     

Electron and light microscopical investigation of defect structures in mesophases of pharmaceutical substances

 Transmission electron microscopy of freeze fractured and replicated samples (TEM) and polarizing light microscopy (PLM) are used to investigate the defect structures of the thermotropic and lyotropic mesophases of the non-steroidal antiinflammatory drug fenoprofen sodium and of the thermotropic mesophase of the nonionic surfactant sucrose oleate (O1570). All mesophases have a layered, smectic structure. The thermotropic liquid crystal of feno-profen sodium is an interdigitated smectic A phase (smectic Ad) having the highest viscosity of the investigated samples. The thermotropic mesophase of the sugar ester is also of the type smectic A, likely to be of subtype smectic A2 (bilayered smectic structure). The lyotropic mesophase is of lamellar liquid crystalline nature and has a much lower viscosity than the thermotropic mesophases. In the PLM the lyotropic fenoprofen mesophase has a strong tendency to form a pseudoisotropic texture, indicating a strong tendency to form undisturbed layered structures. Other textures exhibited in the PLM are fan-shaped texture and maltese-cross texture. Confocal domains, cylinders, pits and peaks as well as screw dislocations are found in great number in the TEM. However, no greater regions of undisturbed lamellar arrangement in the lyotropic mesophase could be detected. The only texture of the thermotropic fenoprofen mesophase visible in the PLM is the fan-shaped texture, indicating confocal domains as predominant structural elements. However, no confocal domains (tori or Dupin cyclides) are found in the TEM. In the PLM the sugar–ester mesophase exhibited a fan-shaped texture, maltese crosses and oily streaks as dominant textures. In the TEM only a few +π and −π disclinations and imperfect confocal domains could be detected. The discrepancies in the appearance of defect structures and textures between the mesophases as well as the discrepancies in the findings in the PLM and in the TEM investigations are caused by the different sample preparation and the different viscosities of the mesophases. Received: 28 May 1997 Accepted: 2 September 1997     

镀液中Ce^3＋离子对锡镀层结构缺陷和可焊性的影响

应用荧光分析法、X光电子能谱法(XPS)及正电子湮没寿命谱法(PALS)等研究了从含硫酸铈添加剂的酸性光亮锡镀液获得的锡镀层结构缺陷与可焊性的关系。结果表明,电镀时Ce与Sn不发生共沉积,Ce~(3+)的主要作用是阻化Sn~(2+)的水解和氧化使镀液稳定,因而使锡镀层纯度提高、结构致密、表层氧含量减少,有利于提高镀层的可焊性。当Ce~(3+)浓度控制在3.5g/L左右时,可使镀层结构缺陷较少,可焊性较佳,说明结构缺陷是影响锡镀层可焊性的直接原因。     

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set and the CRYSTAL code. The single substitutional C _s case and its combination with a vacancy (C _sV and C _sSiV) are considered first. The progressive saturation of the four bonds of a Si atom with C is then examined. The last set of defects consists of a chain of adjacent carbon atoms C, with i = 1–3. The simple substitutional case, C _s, is the common first member of the three sets. All these defects show important, very characteristic features in their IR spectrum. One or two C related peaks dominate the spectra: at 596 cm⁻¹ for C _s (and C _sSiV, the second neighbor vacancy is not shifting the C _s peak), at 705 and 716 cm⁻¹ for C _sV, at 537 cm⁻¹ for C and C (with additional peaks at 522, 655 and 689 for the latter only), at 607 and 624 cm⁻¹, 601 and 643 cm⁻¹, and 629 cm⁻¹ for SiC, SiC, and SiC, respectively. Comparison with experiment allows to attribute many observed peaks to one of the C substitutional defects. Observed peaks above 720 cm⁻¹ must be attributed to interstitial C or more complicated defects.