分子

The close coupling calculation of rotationally inelastic collision of He with Na_ 2 is first performed by employing a recently computed ab initio potential energy surface.

在已经拟合好的He-Na2体系势能面上，根据原子-双原子分子的非反应性碰撞动力学的相关基本理论，在空间固定坐标系下，采用严格的密耦方法求解了He原子和Na2分子的转动非弹性碰撞动力学方程。

The total differential cross section, elastic differential cross section and inelastic differential cross section for collision between He isotopic atoms and NO molecule have been calculated by using close-coupling approximation method.

汪荣凯 贵州师范大学理学院，贵阳 550001沈光先贵州师范大学理学院，贵阳 550001；四川大学原子与分子物理研究所，成都 610065宋晓书贵州师范大学理学院，贵阳 550001；四川大学原子与分子物理研究所，成都 610065

Environmental issue has caused widely public concern. In this thesis, the mechanism of calcite cluster structure absorbing environmental infectant has been investigated using quantum chemistry calculation. Using B3LYP calculation method and taking 6-311++G (3df,2pd) basis set in our Gaussian calculations, the results show that the calcite cluster structure can absorb environmental infectant.

在本次研究中，采用了量子化学计算中的B3LYP方法以及6-311++G(3df，2pd)基组进行理论计算，其结果能很好的反映方解石表面分子簇结构吸附环境污染物的情况，为阐明方解石表面分子簇结构吸附环境污染物的机理提供了理论基础。

In FEA, each section is called an "element", and the elements are not made infinitely small.

在有限，每一节叫做"分子"，并没有无限小的分子。

The maximum number of integral cycle for every segment is set in advance.

将从初值至稳态解的整个积分长度分成若干积分子段，设定每个积分子段中的最大循环数，并使周期数按一定规律增加。

He added: I am a dissident not just because I believe in democracy and human rights, but also because as an intelligence officer, I saw my colleagues fabricating cases against ordinary Muslims, making them out to be terrorists and religious radicals.

"他补充说："我是一个持不同政见者不仅是因为我相信在民主和人权，而且还因为作为一个情报官员，我看到我的同事编造案件对普通的穆斯林，使他们向恐怖分子和宗教激进分子。

Through the analysis based dislocation theory and MD simulations,the connection between atom properties and macroscopic strain rate sensitivity of metals has been established by using Orowan\'s relationship as the bridge. The influences of interatomic potential and atomic mass on the stress dependence of dislocation velocity of FCC metals and strain rate sensitivity have been examined through MD simulations of a moderate scale.

依据位错运动的Orowan关系和研究位错速度对应力依赖关系的分子动力学方法，提出了研究金属原子性质与其应变率敏感性关系的分析方法；然后开展分子动力学模拟来研究位错速度对应力的依赖关系，依据数值模拟结果分析原子性质对金属应变率敏感性的影响。

After annealing at 150℃,the moleculesorientate to ordered columnar structure with a intercolumnar spacing of 17.4〓The ringplane of TNPPcZn is orientated nearly perpendicular to the substrate.

采用红外掠射光谱、X射线衍射等方法研究了沉积在基片上的TNPPcZn旋涂膜的结构特征，首次发现原本呈无序排列的酞菁分子，于150℃退火后，分子发生了共面聚集并以接近垂直的角度直立在基片表面上，X射线衍射实验进一步证实了薄膜结构的有序性，并测定出了17.4〓的晶面间距。

The calculated results shed more light on the water′s influence on the proton transfer and offer a new insight into the structural tautomer interconversion of FM.

溶液状态下的质子转移研究将会对水分子对中心分子的异构化研究提供参考，同时也部分解释了试验中酮式比例高于烯醇式的现象。

It shows that the cone conformation of the hosts is more stable than others when it is nottaking account of the solvent. Then, the possibility of the conformational interconversion of hosts at the different temperature iscalculated by molecular dynamics.

二是应用分子动力学方法探讨了在不同温度下各种构象之间相互转换的可能性，表明了当分子的下缘取代基团比较大时，增大了苯酚环发生翻转的空间位阻，各种构象之间翻转的难度将有所增加。

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。