构

The stable geometry of ground state was the planar structure with the Cs symmetry, but the stable structures of excited states were changed to the nonplanar structure.

预测了在低能激发态时FONO2分子的几何结构发生了很大变化，从基态的平面构型转变为空间的几何构型。

The theoretical predictions of nonproportional deformation behaviour of1Cr18Ni9Ti stainless steel are agreement with the corresponding experimental resultsvery well.

经对1Cr18Ni9Ti不锈钢材料非比例加载下塑性响应特性的本构预测，其结果与实验结果取得了较好的吻合，并与其它模型的预测比较，表明本文本构模型能够较合理地反映加载路径非比例度的影响。

Due to the increasingly deep concerns about the cytotoxicity of stannous octoate, which is the most widely used catalyst for synthesizing polyesters derived from lactides (L-LA, D, L-LA, GA) via ring opening polymerization, a lot of new metal complexes of relatively low toxicity including Schiff base–Al complexes, Red-Al were developed and used to initiate the living, stereo-specific, and/or stereo-selective ROP of lactides.

由于合成聚乳酸类生物医用降解材料的最常用的催化剂辛酸亚锡 Sn2的细胞毒性问题已在世界范围内引起日益深切的关注，近年来国内外学者已研究开发出许多性能优异的低毒、非锡金属络合物催化剂（如：位阻西佛碱-Al 络合物， Red-Al 等）用于催化交酯类单体的活性、立构专一性及立构选择性聚合反应。

Oxalyl fluoride neutral molecule ; trans-configuration ; cis-configuration ; density function theory; stability ; frequency analysis

草酰氟分子；平面反式构型；顺式构型；密度泛函；稳定性；频率分析

The configuration of oxalyl fluoride neutral molecule2 is studied at HF、MP2、QCISD and B3LYP level with 6-311++G** basis sets.

方法采用量子化学中从头算的方法HF、MP2、QCISD和密度泛函中的方法B3LYP在6-311++G**水平上对草酰氟中性分子2做了构像分析，在B3LYP/6-311++G**水平上，分子轨道分析和自然键轨道分析研究了2种构型的稳定性。

By using density functional theory B3LYP/6-311G++method, the geometric configuration was optimized for tetrahydrofuran、butylene oxide、 secondary oxonium ion and tertiary oxonium ion. And parameters about the electronic structure, bondlength, energy of frontier orbital of these species were determined.

采用DFT中的B3LYP/6-311G++方法对四氢呋喃和环氧丁烷单体、仲氧鎓离子以及叔氧鎓离子进行了几何构型的全优化，确定了各个构型的电子结构、键长和前线轨道能量等参数，并运用前线轨道理论从微观层次上分析了四氢呋喃和环氧丁烷的阳离子均聚反应机理。

According to the evaluate and the sift through light paraffine isomerization catalyst,It showsthat preparated Pt-SO_4~(2-)/ZrO_2-Al_2O_3 catalyst achieved superior activity under the condition thatthe calcination temperature is 650°C、 concengtration of SO_4~(2-) is 0.5mol/L、 the content ofAl_2O_3 is 30% and content of Pt is 5%.

通过对轻质烷烃异构化催化剂的评价与筛选，表明所制备的 Pt-SO_4~(2-)/ZrO_2-Al_2O_3 催化剂在焙烧温度为 650°C 、SO_4~(2-)浓度为 0.5mol/L、第二金属氧化物组分 Al_2O_3含量为 30%，金属 Pt 含量为 0.3%时，该催化剂用于异构化反应效果最佳。

We thus conclude that the configuration of star-shaped discussion networks and the local patriarchical patronage disaggregates the social contextual effects on local people's decisions to participate in collection action.

可见本研究地区的社区涵构仍然呈一种父权式的侍从关系；而这样的社区涵构不易引发或影响社区居民对一般公共事务的参与。

There are three isomeric pentene(C5H10)that yield 2-methylbutane on catalytic hydrogenation. Write structural formulas for these three isomers and indicate their relative stabilities based on the ΔH values

答：戊烯的三种同分异构体在催化加氢后可生成2-甲基丁烷，写出3个同分异构体的结构式，并依据他们的ΔH值判断出它们的相对稳定性

Nevertheless, no homologues of typical molecular chaperones have so far been found in periplasm, and the recently reported chaperone activities of periplasmic protein disulfide isomerase and peptidyl pro-lyl isomerase seem to be too weak to satisfy such assumed needs.

虽然膜间质中的蛋白二硫键异构酶和脯氨酸顺反异构酶最近被报导具有分子伴侣活性，但是这种活性的检测使用的不是天然的膜间质蛋白，而且没有捕获到复合物的形成，因此看起来仍不能够满足前面分析的对膜间质蛋白保护的需求。

Breath, muscle contraction of the buttocks; arch body, as far as possible to hold his head, right leg straight towards the ceiling (peg-leg knee in order to avoid muscle tension).

呼气，收缩臀部肌肉；拱起身体，尽量抬起头来，右腿伸直朝向天花板（膝微屈，以避免肌肉紧张）。

The cost of moving grain food products was unchanged from May, but year over year are up 8%.

粮食产品的运输费用与5月份相比没有变化，但却比去年同期高8％。