The molecular geometry and vibration properties of FOX-7 molecule and crystal were investigated by means of quantum mechanics which can make us understand intermolecular interaction and the special stability of FOX-7 better.
采用密度泛函理论考察了FOX-7气相和固相的分子结构和振动性质,计算得到的晶体分子的构型和实验结果较吻合。
参考来源 - FOX·2,447,543篇论文数据,部分数据来源于NoteExpress
The molecular geometry and the fundamental vibrational frequency are insensitive to the computation conditions, while the total energy and bond energy are pretty sensitive.
分子几何构型和振动基频对计算条件不太敏感,总能量和键能对计算结果较敏感。
"Nature's Geometry," the third chapter, suggests that we look for design principles that explicitly link different levels of scale from the molecular to the planetary.
第三章的“自然的几何学”表明了我们所寻求的设计原则,即明确地连接了从分子到行星不同规模水平。
By calculating the number of valence electron shell, we can gain the geometry array of the electronic pair, and then judge the molecular structures.
计算出价层电子对数,得到电子对的几何排布,从而判断出分子的几何构型。
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