通过分析，我们发现了分子体系的价层轨道平均结合能与金属氧化物催化活性间的内在规律。
Inherent laws between the average binding energy of valence orbits of molecular systems and the catalytic activity of metal oxides are found by analysis.
密立根布居分析、周期性结构中态密度与能带结构，以及分子轨道的关系在文中被广泛应用。
Mulliken population analysis, the relations among the DOS, the band structure and molecule orbital were widely used in the dissertation.
在此基础上通过轨道分析，探索了分子内部电子跃迁的机理。
On this basis, the mechanics of electronic transition in these molecules has been discussed through molecular orbital analysis.
自然键轨道分析表明分子内与分子间超共轭和重杂化理论可以解释这些氢键的形成机制。
Natural bond orbital analysis shows that these H-bonds can be interpreted with the theory of inter-and intra-molecular hyperconjugation and rehybridization.
对城市铁路轨道道碴垫层研制从高分子弹性材料选择、模具设计加工及生产工艺三方面进行了分析与评价。
The selection of macromolecular elastic material, model design and production, and the producing technics of ballast padding plate for urban rail are analyzed and evaluated.
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.
分析分子轨道能级与生化性质和电子光谱的关系。
The relationship between the molecular orbitals energy levels and the biochemistry properties, electron spectrum are discussed.
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.
在概述分子轨道中的微扰理论的基础上，重点对微扰法、能量相同和不同的基础轨道的微扰进行了深入的论述，并进一步分析了这一理论在有机共轭体系中的应。
The theory in the micro-interference of molecular orbits is generalized in this paper and especially the method of micro-interference with basal orbits in different energy is probed.
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.
在B3LYP/6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
在B3LYP/6-311G计算所得的平衡几何构型基础上，分别根据静电势和分子轨道计算研究了分子中-NH2和-N（CH3）2的亲核性，并与偏二甲基肼和卤代烃反应的实验结果进行了对比分析。
On the basis of equilibrated geometrical structure obtained by B3LYP/6-311G method, the nucleophilicity of-N(CH3)2 and-NH2 groups are investigated by electrostatic potential and MO calculations.
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