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.
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