利用分子对称性对矩阵进行分类。
The matrix elements can be grouped into shells by means of the molecular symmetry.
通过实例介绍了运用HMO理论根据分子对称性获得共轭分子简并能级波函数的一种方法。
This paper introduces a new method to calculate wave function of degenerate energy lev-el for conjugated molecules by HMO theory in the light of molecular symmetry.
在分子轨道理论中，我们基于轨道的对称性给它们命名。
In molecular orbital theory, we named orbits based on their symmetry.
在分子轨道理论中，我们基于轨道的对称性给它们命名。
So in molecular orbital theory, what we did was we named orbitals based on their symmetry.
告诉我们关于，And，the，sigma，tells，us，something，about，the,分子轨道对称性的信息，特别是它关于键轴是圆柱对称的。
Sigma symmetry of this molecular orbital, specifically that it's cylindrically symmetric about the bond axis.
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.
本文讨论了存在偶极矩作用下，分子晶体声子的对称性及声子各向偶极矩耦合情形。
In this article, the symmetry of phonons and the coupling between phonons along different coordinates directions are discussed for molecular crystals in which dipolar coupling exists.
我们通过“一锅法”合成不对称化合物，缩短了化合物上一条侧链的方法来降低分子的对称性。
We have synthesised unsymmetrical compounds through a "one-pot"process, achieving reduced symmetry by shortening one side chain of target compound.
首次设计了适用于一维具有旋转对称性的大环分子的能带程序。
The new energy band program for One - D macrocyclic molecular crystal with Cn symmetry was designed by use for the first time.
提出了利用定域分子轨道重心确定分子轨道的对称性。
The centroids of localized orbitals (LMO_s) are used to determine the symmetry of LMO_s.
结果表明，在一定温度范围内，分子形状的非轴对称性可导致系统双轴向列相的产生。
The result obtained shows that at certain temperatures, the biaxial phases are induced by the asymmetry of molecular shape of liquid crystal.
对称性较高的团簇容易形成近简并的最外层分子轨道。
Degenerate outermost molecular orbitals is more easily formed when cluster has higher symmetry.
结果表明，油溶性染料分子中，取代基团的吸电性强，不对称性大，取代基含脂肪链短的，其漂白性能好。
Relationship between bleaching property nd molecular structure of yellow, magenta and cyan oil soluble dyes for silver-dye-bleach photography were studied.
本文对分子轨道理论教学中关于对称性匹配原则，最大重叠原则， 分子轨道符号及反键效应等几个问题进行了讨论。
The present author discusses the symmetricalmatching principle, the maximum overlapping principle, the molecule orbitalsymbols and the anti-bond effect in the teaching of the molecule orbital theory.
最后的章处理相同粒子的对称性和对他的他们的申请原子，周期表和双原子的分子。
The final chapter deals with identical-particle symmetries and their application to the he atom, the Periodic Table and diatomic molecules.
利用二色直线群表征了某些聚合物分子链的对称性；
Some ordered macromolecular chains in polymer crystals were characterized by dichromatic line groups.
模型分析发现，不对称单位中两个胰岛素分子的二级结构有较显著的不对称性。
Model analysis shows that the secondary structures of the two molecules in each asymmetric unit are obviously asymmetric.
对聚合物晶体中各种高分子链的构象进行了研究，找出了它们的三维对称性，并用直线群来表征。
The three-dimensional symmetry of a macromolecular chain was characterized by the line group. Regularities of packing of macromolecular chains in a space group were shown.
指出它们均具有C_ (2v)局部对称性，并从晶体场点电荷模型出发对具有C_ (2 v)对称性点群的分子进行了配位场半定量计算。
They belong to C_ (2v) local symmetry. From the point of view of point-charge model the ligand field semi-quantitative calculation is applied to molecules with C_ (2v) point group symmetry.
指出它们均具有C_ (2v)局部对称性，并从晶体场点电荷模型出发对具有C_ (2 v)对称性点群的分子进行了配位场半定量计算。
They belong to C_ (2v) local symmetry. From the point of view of point-charge model the ligand field semi-quantitative calculation is applied to molecules with C_ (2v) point group symmetry.
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