第三章研究了气相精氨酸分子的构型和性质。
In chapter 3, we study the conformations and properties of arginine in the gas phase.
利用螺旋理论的规律可以推断分子的旋光方向，反之，从旋光方向也可以推断分子的构型和构象。
The rotation direction of molecules can be deduced by using the helix theory Conversely, the configuration of molecules can also be deduced from rotation direction.
当然这和你所期望的以致，如果你说让我们来测量，许多分子的构型能，液体溶液，或到处流动的气体中的。
And of course that is consistent with what you would expect. If you say let's measure the configurational energy of a bunch of molecules in a liquid solution, or molecules in a gas floating around.
让我们来画氢原子的，电子构型，分子，氢分子。
So let's draw the electron configuration of hydrogen, the molecule, molecular hydrogen.
如果我有一个系统，其中在这儿的分子有这样的构型，在其他地方的分子又有这种构型，现在它们改变构型，那是可以区别的状态。
If I've got a system where a molecule over here is in this configuration and a molecule somewhere else is in this one, and now they change configurations, that's a distinguishable state.
我们设想的是分子，或聚合物构型。
And what we're envisioning is molecular or polymer configurations.
而在讨论分子构型时，不再是把全同粒子,放在不同的格点上了。
When we're talking about configurations, we're not talking about placing the identical particles in different spots.
那么现在我们就能写出,分子构型的配分函数,和系统的正则配分函数。
So now we can just write out the configurational partition function for the molecules and also the canonical partition function for the system.
我们的出发点将有，完全相同的形式，仅仅是有，多种构型分子的可能的分立状态。
We're going to use a starting point that goes through the exact same formalism, which is just the discrete states available in molecules that have multiple configurations.
同样的，对构型部分,也是分子构型配分函数的N次方。
You also have the system partition function for the configurations.
同分异构体：亦称异构体。分子式相同但构型不同的两种或两种以上的物质，其差别只在于组成原子的排列不同。
Isomer: one of two or more substances with identical molecular formulas but different configurations, differing only in the arrangement of their component atoms.
并举例说明了杂化轨道理论在解释分子空间构型和物质化学性质的变化上的应用。
This text illustrates the application of hybrid orbital theory in the field of explaining the steric configuration of molecule and the change of chemical property.
本文介绍了分子构型与反应截面问的关系。
This paper introduces the relation ships of molecular configuration and reaction section.
然后以此空间构型为基础，用“团簇埋入自洽计算法”计算氨基酸在以水分子为外势条件下的电子结构。
Then, based on the structure, the electronic structure of amino acid with the potential of water molecules is calculated using the self-consistent cluster-embedding (SCCE) method.
二套基组的理论优化表明，三个吡啶甲酸分子都具有平面的平衡构型。
Theoretical optimizations with both basis sets show that the equilibrium geometries of the three picolinic acid molecules are completely planar.
转基因彩色棉纤维的红外光谱图与本白棉纤维的红外光谱图基本相同，说明彩色棉与本白棉都具有相同的化学组成和分子构型。
Infrared spectrum drawing of invert gene color cotton is similar to that of gray cotton fiber, it shows that color cotton and gray cotton has same chemical component and molecular configuration.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
枯草芽孢杆菌感受态细胞的质粒转化与质粒的分子构型有关。
The transformability of plasmid DNA in B. subtilis competent cell depends on its molecular structure.
本文研究了不同溶剂对离子性和非离子性高分子稀溶液的分子构型和流变性能的影响。
The effect of solvent properties on molecular configuration and rheological behavior of ionic and non-ionic dilute polymer solutions was studied.
计算结果表明，NMF的顺式和反式构型都可以与水分子形成线型的氢键结构。
The results show that both cis - and trans - form of NMF can form a linear hydrogen bond with water.
着重研究5 -甲氧基吲哚、5 -甲基吲哚和5 -氯吲哚的稳定几何构型和分子中各原子上的电荷分布。
We mainly study stable molecular geometries and atomic charge distributing of 5-methoxy indole 5-methyl indole and 5-chlorin indole.
在分子轨道理论的基础上，提出一种应用VSEPR理论判断过渡元素配合物分子构型的方法，并对其在八面体场、四面体场中的应用进行了详细的探讨。
In this paper, a new approach to judge molecular configuration of complex for transition elements by VSEPR theory is put forward on the basis of molecular orbit theory.
统计物理教材中分子构型配分函数的计算，一般是将双矢量积分化简为单矢量积分。
In statistical physics lectures, the calculation of the configuration partition function of molecule is simplified from double vectors integral to single vector integral.
采用PSHONDO- SCF全电子从头计算程序，对丙二烯分子的两种不同对称性构型的电子结构进行计算。
Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.
针对结构型磁性高分子分子设计、合成及其性能研究进展进行了综述，展望了结构型磁性高分子的研究和应用前景。
The research progress of molecular design, synthesis and performance of structure type magnetic macromolecule materials is reviewed, and the foreground is prospected.
讨论了SIS结构变量如嵌段比、分子量、分子构型的变化对SIS的机械力学性能、溶液粘度与熔融流动性能变化的影响规律。
In the paper the influence of block ratio, molecular weight and structure of SIS on the mechanical properties, solution viscosity and melting flowing index of SIS were discussed.
用杂化轨道理论和分子轨道理论阐明了氮的氧化物成键类型，给出了分子空间构型及结构数据的解释。
The spatial configurations and bonding effects of Oxides of Nitrogen were explained by using the Valence-shell Electron Repulsion Theory, Hybrid-orbital Theory and Molecular orbital Theory.
多量子NMR能得到比寻常NMR方法简单的解析谱，从而增进了研究分子结构和构型的可能性。
The techniques have advantages over conventional single quantum NMR method in obtaining simple analyzable spectra which make study of molecular structure and conformation possible.
结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明，在不同基组水平上，由MP2，QCISD，B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型，与实验所得草酰卤化物的构型完全相符。
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
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