波动光学MTF计算误差估计和新的计算方法

用数理统计方法,推导出波动光学MTF数值计算的误差估计式,它适用于对不同的数值计算方法进行自相关积分所求得的MTF值进行误差估计.本文根据波动光学的基本性质,提出了新的MTF数值计算方法,它具有较高的数值精度,更可观的计算量大大减少.     

{H[Cu(trans-Hcydta)]·2Bzim·1.5H2O·0.5MeOH·HClO4}的合成、结构和量子化学研究

反式 1,2 环已二胺四乙酸与铜离子合成标题配合物 ,经X射线衍射测定配合物的晶体分子结构 ,并用量子化学方法研究配合物的电子结构及分子轨道组成 .该晶体属于单斜晶系 ,空间群为P2 (1) /c ,晶胞参数 :a =1.6 36 0 (6 ) ,b=1.3814 (5 ) ,c=1.5 5 0 3(5 )nm ,β =90 .885 (7) o,V =3.5 0 3(2 )nm3 ,Z =4 ,Dx=1.4 95 g/cm3 ,μ(MoKa) =7.74cm-1,F(0 0 0 ) =16 4 0 ,R1=0 .0 75 0 ,wR =0 .15 2 6 ;配合物中Cu -O键长为 0 .193～ 0 .2 2nm ,中心铜与配基原子形成畸型四棱锥 .     

Preparation of aqueous CdS colloids in the presence of cadmium complexonates: effect of complexonates on the size of CdS nanoparticles

The results of a systematic study of the preparation of CdS colloids in aqueous solutions containing different Cd²⁺ complexonates are presented. The effects of the ratio of the reagents and the nature and concentration of various stabilizing surfactants and Cd²⁺ complexonates, including those of some sulfur-containing compounds, on the size of the colloidal particles have been studied. Thermodynamic calculation of the expected equilibrium size of the colloidal particles as a function of the solvent composition, taking into account the increase in the solubility of the CdS phase as the particle size decreases, has been performed. Comparison of the calculated results with the experimental data shows that the size of colloidal particles is determined to a great extent by kinetic factors of their growth rather than by thermodynamic factors. It has been established that when the size of colloidal particles is less than a critical value, their dissolution by adding strong compexing agents to the system does not result in a change in the observed mean-volume size of the particles.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 1739–1746, September, 1995.The authors are grateful to A. L. Chuvilin (G. K. Boreskov Institute of Catalysis, SB of the RAS) for help in preparing the electron photomicrographs.The work was financially supported by the Russian Foundation for Basic Research (Project No. 93-03-4816).     

光学非球面器件检测新方法探究

阐述了光学投影式检测非球面的基本原理．提出了利用计算机模拟光学检测过程的方法．明确了计算机模拟的目的及可达到的目标。在模拟过程中．选取了适合非球面的参考球面．利用光学基本理论和数学推导进行了理论分析及精密计算，得出非球面和参考球面的垂轴距离与接收屏上的待测距离的计算公式。根据理论计算公式．利用计算机C语言编程，对垂轴距离用于计算机进行了模拟．并利用excel制表作图．做出了非球面的模拟曲线．得到了和理论结果相符的模拟效果．模拟的精度达到±0．OO1μm。     

Computational studies of vinyl-stabilized halonium ions

Conformational studies of 1-halo-2-butenylcations have been carried out by means of density functional and ab initio calculations. The presence of an adjacent vinyl group reduced the importance of bridging by halogen atoms as evidenced by geometric and energetic analyses. Eclipsed forms were found to be minima in several cases.     

(N_2…CO)~+体系相互作用的密度泛函理论研究

在2种密度泛函方法和适宜基组水平上,对(N2…CO)+体系可能存在的相互作用复合物进行了全自由度能量梯度优化,发现势能面上存在2个能量极小点,均为共平面型。 比较了它们之间的相对稳定性,并对其进行了轨道成键分析,同时探讨了最稳定结构A的正则振动模式。 通过消除基函数引起的重叠误差(BSSE)和零点振动能(ZPVE)的校正,精确求算出复合物结构A、B的相互作用能DE分别为125.0和61.0 kJ/mol, 同等电子体(CO…CO)+相比,二者存在较大的差异。     

Conformational analysis of 12-crown-4

An extensive conformational analysis of 12-crown-4 was performed. A new method for the generation of the approximate geometry was proposed and applied. More than 100 new low energy conformations of the compound were calculated.