Relativistic Energies and Auger Widths of High-Lying Doubly-Excited States 1s^23lnl′ ^1De in Be-Like O^4＋ Ions

The saddle-point variational method and restricted variational method are used to calculate energies of doublyexcited singlet states 1s^23lnl′ （n =3-.） ^1 De in Be-like O^4＋ ions, including the mass polarization and relativistic corrections. The saddle-point complex-rotation method is used to compute the Auger widths and Auger transition rates. These results are compared with other theoretical and experimental data in the literature.     

基于分子动力学的结合材料界面破坏准则

结合材料的破坏通常都是从界面或其附近发生的,但界面破坏的机理及其评价准则尚未十分清楚.采用分子动力学模拟方法,可以对结合材料的界面破坏过程进行模拟,从而获得结合材料的界面应力和界面破坏之间的关系.界面破坏可以分为奇异应力场作用下的破坏,和界面应力集中引起的破坏两种.虽然在分子动力学模拟中采用了高度简化的界面模型,但对界面破坏过程的模拟,仍可以帮助人们获得结合材料界面破坏过程的规律性认识.分别模拟远场作用下界面上存在初始裂纹和界面附近存在初始裂纹两种情况下的界面破坏,根据分子动力学模拟结果,提出了一个结合材料界面破坏的准则.     

不同温度下水溶液中树胶醛糖与HCl相互作用的体积性质

采用密度法研究了在278.15—318.15 K(间隔10 K)下树胶醛糖+HCl+水三元溶液的密度、树胶醛糖在盐酸(0.2—2.1087 mol/kg)中的表观摩尔体积VΦ,A、标准表观摩尔体积VΦ,A0和树胶醛糖与HCl的体积相互作用参数. 研究结果表明, 树胶醛糖在盐酸中的VΦ,A和VΦ,A0均随HCl浓度的增加而线性增大. 在一定温度下, 树胶醛糖从纯水到盐酸水溶液的标准转移表观摩尔体积均为正值, 且随盐酸浓度的增加而增大. 在所测温度范围内, 树胶醛糖在盐酸中的VΦ,A0随温度T的变化关系可表示为VΦ,A0=b0+b1(T-273.15)0.84. 树胶醛糖与HCl对体积相互作用参数VEN大于零, 但数值很小且对温度变化不甚敏感.     

三元体系YCl3-CdCl2-H2O和四元体系YCl3-CdCl2-HCl(～8.8%)-H2O (25℃)的相平衡及其固相新化合物的研究

研究发现稀土卤化物与一些金属卤化物所形成的化合物具有特殊的光学性质[1,2]。为了寻找这类新化合物及其它们的形成机理,文献研究了稀土卤化物与碱金属卤化物在盐酸介质中的相化学关系,且发现了新物相化合物Cs5EuCl8·14H2O和Cs2EuCl5·4H2O具有上转换发光性能[3~5]。为比较过     

离子化合物{[2-(3′-pyridyl)benzimidazoleH2]2+·[SbCl4]-·Cl-}4的水热合成、晶体结构及抑菌活性

A new ionic compound {[2-(3′-pyridyl)benzimidazoleH₂]²⁺·[SbCl₄]^-·Cl^-}₄ was synthesized by the hydrothermal reaction of o-diaminobenzene, nicotinic acid with SbCl₃ in 1∶1 HCl solution. The structure was characterized by chemical analysis, elemental analysis and IR patterns. The single crystal structure was determined by X-ray single crystal diffraction. It crystallizes in monoclinic system, space group P2₁/n with a=2.107 9(4) nm, b=1.482 0(3) nm, c=2.113 4(4) nm, β=93.44(3)°, Z=4, V=6.590(2) nm³, D_c=2.001 g·cm^-3, μ=2.480 mm^-1, F(000)=3840, R₁=0.0468, wR₂=0.1163. The single crystal structure indicates that the four chlorines coordinated to the antimony atom forms a distorted triangle bipyramid configuration together with the lone electron pair on the Sb atom. The [SbCl₄]^- to 2-(3′-pyridyl)benzimidazole cation and Cl^- by weak interaction forms the ionic crystal. It has been proved that the title compound has antibacterial activity. CCDC: 283824.