分子团

The structures of furan-〓 and the vibrational frequency of O-H were investigated by use of HF and DFT methods.

用HF和B3LYP方法对呋喃-水团簇的结构和团簇中水分子的O-H振动光谱进行了研究。

The monosaccharides in LBP-4 identified by GC were xylose , galactose , mannose , Rhamnose , glucose and arabinose with the molar ratio of 4. 45: 1. 20: 1. 0: 0.98: 0.90: 0.85. The content of calcium, magnesium, zinc and iron in LBP-4a were 127. 9070mg·g〓, 32. 3953mg·g〓, 0.3845mg·g〓 and 0.2930mg·g〓, respectively. The content of galacturnic acid in LBP-4a was 55. 45% while the content of protein is 3. 80%. According to IR spectra, it contains -COOH group,-NH- roup,-OH group,-NH〓 group and β-D-glucose. The backbone of sugar residues chain in LBP-4a were contained 1→6 indican bond according to periodate oxidation and the results of β-elimination reaction indicated that the chain of polysaccharides and protein were connected by O-linked chemical bond. The photograph of LBP-4a got by laser scanning confocal microscope and scanning electron microscope showed that the LBP-4a combined both with each other and with itself in its crystalloid. The crystalloid was flake and anisotropic.

由LBP-4a的红外光谱图知：LBP-4a中含有-COOH、-OH和-NH〓或-NH-基团，糖链中含有β-D-吡喃葡萄糖；高碘酸氧化实验知LBP-4a糖链中不具有连二羟基和连三羟基结构的单糖残基：具有连二羟基结构的单糖残基：具有连三羟基结构的单糖残基=57.0：16.2：1，六碳糖残基的连接中含有1→6连接的糖苷键；通过β消去反应证明LBP-4a中多糖链和氨基酸间为-O-型连接；由激光扫描共聚焦显微镜和扫描电镜对LBP-4a结晶观察结果推测：LBP-4a结晶中同时存在分子间和分子内结合的现象，LBP-4a分子相互结合时，并不是无规则的相互缠绕形成无规线团结构，而是形成片层结构，并且LBP-4a结晶可能具有各向异性的性质。

Polyatomic molecules Compared with diatomic and triatomic molecules and large clusters, the interaction of polyatomic molecules with intense femtosecond laser field need to be paid more attention.

多原子分子相对于简单的小分子和团簇分子而言，多原子分子与强激光的相互作用还缺少深入的研究。

Based on the concept of subenergy transformation and terminal repeller in Terminal Repeller Unconstrained Subenergy Tunneling algorithm, a new global optimization algorithm, called Random Tunneling Algorithm , was proposed.

对PFAEA算法的性能分析表明，算法的时间复杂度与原子个数N呈立方增长关系，效率高于在团簇优化研究中较成功的Basin-Hopping算法，为解决大规模团簇体系或分子体系结构优化问题提供了有力工具。

Using RAPD markers techonolgy analysed the genetic structure of populations and built up the reaction system of SSR markers of Aristida pennata, at the same time, analysed the genetic structure based on SSR markers techonolgy. The research results are as follow:(1) 11 amplifiction random primers were used to detecte 125 loci in 76 samples. The total proportion of polymorphic loci of. Aristida pennata is 96.8%, the average proportion of polymorphic loci of Aristida pennata is 45.3%. The analyses of Shannon diversity index (1,0.5151) and Nei gene diversity index(h, 0.3471) indicate that the gene variation is rich in subpopulations.

Pennata.tirn为研究对象，在阜康，147团及121团周边等7个亚种群采集76个样品，通过RAPD分子标记技术进行亚种群内和种群间的遗传变异分析，并采用SSR技术建立羽毛三芒草的检测技术平台同时进行遗传结构分析，结果表明：(1) 11条RAPD引物检测到76个样品有125个位点，总多态位点百分比为96.8％；亚种群内平均多态位点比为45.3％，香农表型多样性指数(1，0.5151)，Nei's基因多样度指数(h，0.3471)都说明羽毛三芒草种群有较为丰富的遗传变异。

The instrument may be used in measuring sheat wave resonant absorption spectrum of liquid film in 1x10 to the power -5 -500 Hz frequency range and in providing measurement data for the research of the interaction range between clusters, long chains and multibands of liquid film, the group behavior of molecules and clusters, the long chain in polymer solution, the second, the third and the fourth group behavior in left liquid and other group behavior in chemical solution and complex.

本发明的谱仪可在10 －5 ―500Hz频率范围内，测量液体膜的切变波共振吸收谱，为研究溶液中的团簇间、长链间和多键间的交互作用范围，分子和团簇的集团行为，高分子溶液中的长链，生命液体中的二、三、四级或其他化学溶液和络合物中的基团的行为提供可靠的测量。

Magnetic water was used to cultivate single protein, and then its HNMR was measured along with that of unmagnetized tri-distilled.

在长期静止的情况下，可形成多达几十个水分子的团簇。须指出，这些大分子团是随机的、无定形的链状线团。

Through taken the measurements of pH, TOC, UV-Vis spectra and high-performance liquid chromatograph in the degrading process of solution ,it was found that the COD of dye solution increased, pH continuing declined and TOC reduced gradually. The UV-Vis spectra and high-performance shown that though dye molecules had been destroyed, Strong Chromophore Azo Double Bond of dye was certainly under attack, the big conjugated system was vandalized and dye molecules were decolorized degradation, but they were not completely changed into carbon dioxide and other inorganic matter by mineralization, it appeared accumulation of aromatic ring and double benzene nucleus, so it is thus evident that complete destruction of aromatic ring is more difficult than the double benzene.

通过测定直接大红染料脱色过程中的溶液pH、TOC、紫外可见光谱图和高效液相色谱图可知，在脱色处理时间(6h)范围内，染料溶液的COD值增大， pH值持续下降，TOC值逐渐降低，结合紫外可见光谱图和高效液相色谱图，说明染料分子虽然已经遭到破坏，染料分子内强生色基团偶氮双键确实遭到攻击，大的共轭体系被破坏，染料分子被脱色，却没有完全被彻底矿化成二氧化碳等无机物，出现了芳环和萘环结构的累积现象，可见完全破坏芳环比破坏偶氮双键发色团更困难。

For SERRS of R6G excited at 514.5 nm, the enhancements of v151 and v154 are resulted from weak intermolecular (from Ag_2 cluster to R6G) CT and the strong intramolecular charge transfer (similar to that of RRS of R6G), respectively.

对于R6G分子在入射光为514.5 nm时产生的SERRS中，振动模v151和v154的增强分别来自分子间微弱的电荷转移(从Ag_2团簇到R6G分子)和强烈的分子内电荷转移(类似R6G的共振拉曼光谱)。

Then the surface of the star polymer was intramolecularly crosslinked using octa(3-azidopropyl)polyhedral oligomeric silsesquioxane, POSS-(N_3)_8,as the inorganic multifunctional crosslinker at high dilution concentration via click chemistry,forming a novel POSS/polymer hybrid nanostructure.Thermogravimetric analysis shows that after surface crosslinking, the thermostability of the core crosslinked PS can be remarkably improved.In the second work,we synthesized of a novel polymer with quatrefoil-shaped topology.

接着，我们合成了一种结构规整的含八个叠氮功能团的无机分子—多面低聚倍半硅氧烷，以其为交联剂，我们通过Click反应在即稀浓度下实现了前驱体星型聚合物的分子内表面交联，得到了外层为无机分子交联，内层为有机高分子的星状高分子，这种新型的星状聚合物表现出了优良的热稳定性能。

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。