Rotational spectra, conformational structures, and dipole moments of thiodiglycol by jet-cooled FTMW and ab initio calculations

The rotational spectra of three low-energy conformers of thiodiglycol (TDG) (HOCH₂CH₂SCH₂CH₂OH) have been measured in a molecular beam using a pulsed-nozzle Fourier-transform microwave spectrometer. To determine the likely conformational structures with ab initio approach, conformational structures of 2-(ethylthio)ethanol (HOEES) (CH₃CH₂SCH₂CH₂OH) were used as starting points together with the consideration of possible intramolecular hydrogen bonding in TDG. Three lower-energy conformers have been found for TDG at the MP2=Full/6311G** level and ab initio results agree nicely with experimentally determined rotational constants. In addition, Stark measurements were performed for two of the three conformers for dipole moment determinations, adding to our confidence of the conformational structure matches between experimental observations and ab initio calculations. Of the three lower-energy conformers, one displays a compact folded-like structure with strong hydrogen bonding between the two hydroxyl groups and the central sulfide atom. Two other conformers have relatively open chain-like structures with hydrogen bonding between each of the hydroxyl groups to the central sulfur atom, of which one has pure b-type dipole moment according to the ab initio results.     

Monte Carlo ray-tracing simulation for radiative heat transfer in turbulent fluctuating media under the optically thin fluctuation approximation

The Monte Carlo ray-tracing method (MCRT) based on the concept of radiation distribution factor is extended to solve radiative heat transfer problem in turbulent fluctuating media under the optically thin fluctuation approximation. A one-dimensional non-scattering turbulent fluctuating media is considered, in which the mean temperature and absorption coefficient distribution are assumed and the shape of probability density function is given. The distribution of the time-averaged volume radiation heat source is solved by MCRT and direct integration method. It is shown that the results of MCRT based on the concept of radiation distribution factor agree with these of integration solution very well, but results of MCRT based on the concept of radiative transfer coefficient do not agree with these of integration solution. The solution of time-averaged radiative transfer equation by the concept of radiative transfer coefficient should be treated with caution.     

Focused ion beam Moiré method

A focused ion beam (FIB) Moiré method is proposed to measure the in-plane deformation of object in a micrometer scale. The FIB Moiré is generated by the interference between a prepared specimen grating and FIB raster scan lines. The principle of the FIB Moiré is described. The sensitivity and accuracy of deformation measurement are discussed in detail. Several specimen gratings with 0.14 and 0.20 μm spacing are used to generate FIB Moiré patterns. The FIB Moiré method is successfully used to measure the residual deformation in a micro-electro-mechanical system structure after removing the SiO₂ sacrificial layer with a 5000 lines/mm grating. The results demonstrate the feasibility of this method.     

质子化丙酮分子团簇的结构和振动光谱

用密度泛函B3LYP/ 6 3 1G(d)方法 ,对质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)弱相互作用体系进行了全自由度能量梯度优化 ,得到了该系列团簇的稳定结构及其对应的体系能量 .通过对构型的分析得出了质子化丙酮分子团簇 (CH3COCH3) nH+ (n =1～ 7)的生长规律 .计算了中性丙酮分子团簇体系的质子亲合能并总结出其变化趋势 .分析讨论了质子化团簇的红外振动光谱 ,发现质子化团簇的振动光谱普遍较中性环型团簇的振动光谱复杂 ,最强的振动峰来源于质子在溶剂壳中两个氧原子之间的振动 ,而且随着团簇尺寸的增加羰基的伸缩振动峰的数目也随之增多     

An Improved Synthesis of Retinoic Acid from β-Ionone

A convenient and large-scale preparation of retinoic acid 1 from β-ionone in five steps with 38% overall yield is described.The key steps are the epoxidization of 2 with a new methylated agent and the condensation 4 with tetraethyl methylenediphophonate in one-pot procedure to prepare 6.     

Bi12TiO20纳米粉体的制备及其光吸收特性研究

以钛酸四丁酯和硝酸铋为原料 ,利用化学溶液分解法制备了Bi12 TiO2 0 纳米多晶粉体 .采用XRD和TEM对其结构和形貌进行了表征 .结合热重 差热 (TG DTA)分析 ,探讨了Bi12 TiO2 0 晶相的形成机理 .通过UV Vis漫反射谱的测定 ,研究了Bi12 TiO2 0 纳米晶粉体的光吸收特性 .结果显示 ,从组成为化学计量比的前驱液中可以很容易制得纯Bi12 TiO2 0 纳米晶粉体 ,该Bi12 TiO2 0 纳米晶粉体呈现了在很宽的波长范围内 (5 6 0～ 385nm )对光的吸收的特性 .     

电信运营市场上过度进入的供给分析

本文在分析光纤主干网和本地接入服务市场上电信运营商的供给行为的基础上,首先证明了拥有主干网的运营商愿意租出自己的部分光纤,接着分析证明了上述两市场上使投资更倾向于过度的乘数效应,并进一步证明网络外部性使乘数效应更加明显.旨在对我国电信运营市场发展给出一些参考意见.     

带参模糊关系合成

该文对广义λ-并算子的性质作了进一步的研究,利用该算子对通常的模糊关系合成进行了推广,提出一种带参的模糊关系合成,并给出了它的若干性质。     

变速齿轮传动系统最佳轴向结构布局智能设计的推理机制

本文通过对变速齿轮传动系统轴向结构布局设计规律的研究,提出了一种适合于该类问题的知识表达方式,将改进后的带有启发函数的最佳优先搜索方法引入到该问题的求解中,使得含有多重搜索空间以及带有一定约束的设计问题统一在同一搜索策略下。根据本文提出的方法,用PROLOG语言建造的推理机,通过对实际问题的考证,证明该方法在解决传动结构自动设计上是行之有效的,并且在推理机制上成功地体现了设计过程中反复设计与优化设计的功能特征.