分子团

The calculated results show that the most stable structures of C 5H 10NH(NH 3) n are one linear hydrogen-bonding, three-cyclic and four-cyclic structures for n=1, 2, 3, respectively. At MP2/6-31G//B3LYP/6-31G level, the MO population analysis of the most stable configurations C 5H 10NH(NH 3) n(n=1—3) has been employe...

在 MP2 /6 - 31G //B3LYP/6 - 31G水平下，对最稳定构型 C5 H10 NH( NH3) n ( n=1～ 3)的分子轨道进行布居分析，并且对相应的占据轨道进行指认。C5 H10 NH( NH3) n( n=1～ 3)垂直电离势的计算结果表明，形成氢键团簇后，分子的垂直电离势降低。

The charge distribution of H3O＋(H2O)6VIa has also been analyzed, indicating that the strength of H-bonds of the first solvation shell with the hydronium ion is stronger than that with the second solvation shell.

对H3O＋(H2O)6VIa团簇的ABEEM电荷分布进行分析，表明第一水合层水分子与水合氢离子之间的氢键相互作用要明显强于与第二水层水分子的氢键相互作用。

They include: 1. A supersonic beam of NO molecule mixed with Ar atom is ionized by VUV synchrotron radiation from Hefei Light Source at National Synchrotron Radiation Laboratory.

它们包括： 1。首次利用国家同步辐射实验室合肥光源的真空紫外同步辐射，使NO分子和Ar原子混合物的超声分子束发生光电离，测量了Ar，NO和异类团簇Ar·NO的光电离效率谱。

Via comprehensive computations, the possibilities of vinylidene and allene intermediates were excluded, and the reaction mechanism was found to contain the following three steps:(1) gold-catalyzed cyclization to give the cyclic intermediate,(2) the cyclic intermediate undergoing a 1,3-H migration to give a more stable intermediate, with the assistance of water-cluster,(3) finially, the 1,2-H or 1,2-silyl migration occuring for generation of the observed product.

通过对各种可能的反应路径的进行计算和比较，排除了亚甲基卡宾和连二烯中间体的可能性，并确定该异构化反应机理包含以下三个步骤：（1）炔丙基吡啶反应在金催化条件下发生分子内的成环得到环状中间体；（2）环状中间体在水分子簇的协助下优先发生1，3-氢迁移反应，异构化得到更为稳定的中间体；（3）最后再进行1，2-氢迁移或是1，2-硅烷基团迁移即得到实验中所观察到的环异构化产物。

In the 〓 cluster, the angle formed by the pyridazine plane and the water plane is a main factor that affects the cluster's stableness.

在团簇〓中，哒嗪分子和水分子两平面之间的二面角是影响其稳定性的主要参数。

Its hydrophilic groups is the inside carbonyl and amine base, and its lipophilic groups is the inside hydrocarbon chain and outer methyl. PAMAM of integral generation basically has not the surface activity. Its reason is that its outer groups is acylamino groups having very strong hydrophilicity so as not to reduce the surface tension of water. PAMAM different from traditional surfactant, have not critical micelle concentration, and exist in the form of "unimolecule micelle" in water.

结果表明：半代的PAMAM水溶液的表面活性与其分子具有两亲结构有关，亲水基团是内部的羰基和胺基，亲油基团是内部的碳氢链和外层的甲基；整代的PAMAM水溶液基本上没有表面活性，其原因是其最外层基团是酰胺基，亲水性很强，不能降低水的表面张力；树状大分子与传统的表面活性剂不同，不存在临界胶束浓度，在水中是以&单分子胶束&形式存在。

Combined the membrane morphology and the ternary system phase diagram, it is considered that, which is the results of the cooperation of binodal liquid-liquid demixing and spinodal liquid-liquid sub-demixing during the membrane formation process.

不同铸膜液溶解温度下胞腔的大小与PVDF分子和溶剂分子间的溶剂化作用、高分子线团的构象变化等因素有关。

Without some force of disconnection , the world would freeze up in an overloaded tangle of unprivate connections and unfiltered information.

而密码分子说的则正好相反，&把联上的断开&。而要是没有某种能够已经通联的东西隔断的力量，整个世界都会被冻结成一整团超载的乱麻，一团由没有私密性的联结和没有经过过滤信息组成的乱麻。

The homologs of benzene are those containing an alkyl group or alkyl groups in place of one or more hydrogen atoms.

苯的同系物是指分子中只含有一个苯环，由一个烷基团或多个烷基团取代了苯环上一个或多个氢原子。

In this paper we address the question of the transition between autoionization that prevails in small molecules, and delayed ionization occurring in larger molecules or clusters. This transition is illustrated by autoionization of Na2 Rydberg states on one hand, delayed ionization in fullerene C60, and delayed detachment in small cluster anions on the other hand.

本文通过Na2的里德堡态的自电离，富勒烯C60的延迟电离，阴离子小团簇的延迟解离研究了在小分子中起主导作用的自电离和在大分子以及团簇中出现的延迟电离之间的转变过程。

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。