四氧化二氮结构与性质的研究
theoretical study for structure and property of N2O4
用量子化学的密度泛函理论(DFT)和二阶微扰理论(MP2)方法对N2O4的构型进行了优化,得到了两个稳定构型，其中D4h对称性的构型最为稳定。用分子中的原子理论（AIM）方法对各构型的化学键特征进行了分析，并对光谱性质和稳定性
he possible geometry structures of N2O4 with quantum chemistry methods: density functional theory and Mφller-Plesset second order perturbation theory and two stable confugations have been obtained. Among them, the confugation with D4h symmetry is the most stable one. The characters of the chemical bonds in N2O4 molecule have been analysis with the theory of an atom-in-molecule
刘亨、张士国
化学物理学
四氧化二氮，DFT，MP2，构型，化学键
N2O4，DFT，MP2，confugation chemical bond
刘亨,张士国.四氧化二氮结构与性质的研究[EB/OL].(2004-06-21)[2025-08-21].http://www.paper.edu.cn/releasepaper/content/200406-92.点此复制
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