通过实例说明了共振论与分子轨道理论的关系。
The relation between resonance theory and molecular orbital theory was illustrated by concrete examples.
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.
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.
另一方面分子轨道理论，是基于量子力学的。
So, molecular orbital theory, on the other hand, is based on quantum mechanics.
这是我们从Lewis结构里不能预测的，但我们可以用分子轨道理论,预测自由基。
This was something we could not predict using Lewis structures, but we can predict using MO theory that we have a radical species here.
我要指出的是，我们刚利用分子轨道理论，指导了O2是二价自由基，因为记住，自由基的定义是，有个未配对的电子。
And what I want to point out that we just figured out for molecular orbital theory, is that o 2 is a biradical, because remember, the definition of a radical is when we have an unpaired electron.
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.
而在分子轨道理论里，我要告诉你们的时，我们任为电子分布在整个分子中，它们不仅仅是和，一个原子或者一个键有关。
Whereas in molecular orbital theory, what I'm telling you is instead we understand that the electrons are spread all over the molecule, they're not just associated with a single atom or a single bond.
根据前线分子轨道理论，对实验结果提出了定性的解释。
The result is explained qualitatively with the theory of frontier molecular orbital.
从而用微扰分子轨道理论半定量地解释了脂肪族的游离基取代和芳香族的游离基取代反应的反应性和选择性。
The reactivities and selectivities of aliphatic and aromatic free-radical(substitution)reactions were explained semi-quantitatively by the perturbation molecular orbital theory.
用前线分子轨道理论分析了反应的活性原子和活性键。
The active atoms and bonds of reaction were provided by frontier molecular orbital theory.
为了比较严格的得到一个分于的稳定结构，我们用到了分子轨道理论，第二谷章介绍了这一理论。
In order to get the stable structure of molecule, we have used the molecular orbit theory, which is introduced in second chapter we introduce this theory.
应用量子化学分子轨道理论研究了煤与氧发生化学反应的活性点；
The active point of the chemical reaction between the coal and the oxygen was researched by using the molecule orbital theory.
利用分子的闭合轨道理论和分区自洽的迭代方法，首次从理论上计算了NO分子在强磁场中的回归谱。
Using molecular closed orbit theory and the region splitting and consistent iterative method, we firstly compute the recurrence spectra of NO molecule in strong magnetic field theoretically.
该文依据分子轨道理论和固体物质的能带理论，对石油及岩石矿物的荧光性成因进行了论述。
The article deals with the oil and rock mineral property according to the molecular orbit theory and the energy band theory of the solid material.
对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、“价键理论”和“分子轨道理论”进行了分析处理。
This paper analyzes shell electron pair repulsion theory , valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds.
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.
根据分子轨道理论，煤中低分子化合物的氧化自燃反应发生在电荷密度较大的原子部位，计算得到了煤有机质中低分子化合物发生氧化自燃反应的活性点。
According to the molecule orbital theory, the oxidation spontaneous combustion reaction of the low molecular compound in coal takes place at the atoms which charge density is thick.
本文借助最大重叠杂化轨道理论，研究了卤代甲烷系列分子的红外伸缩频率，基团电负性和质子酸度等分子性质与结构的关系。
The maximum overlap method was used to study the relationships the C-H stretching frequencies, group electronegativities and proton acidity properties and the molecular structure in the halomethanes.
本论文的工作是通过第一性原理计算，结合分子轨道理论和半导体理论等对金刚石和氮化锌半导体电子材料的相关性质进行探索和研究。
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory.
利用自然键轨道理论（NBO）和分子中的原子理论（AIM）分析了这些异构体的成键特征、相对稳定性。
Theories of nature bond orbital(NBO)and atoms in molecules (AIM) were used to discuss bond nature and relative stabilities of such conformers.
采用光谱解析法和分子轨道理论分析了匀浆中的发光中心。
This paper reported the study of the electronic spectrum of the tissue homogenate of human stomach, and quantitatively investigated the center of luminescence.
分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法 ，显然这一方法可以应用于价键方法中 。
The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.
分子轨道理论中的组态相互作用是一种简单直接的电子相关能计算方法 ，显然这一方法可以应用于价键方法中 。
The energy of electronic ground of BO and BO molecule has been calculated by means of configuration interaction method.
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