摘要
用量子化学的密度泛函理论(DFT)和二阶微扰理论(MP2)方法使用6-311+G(d)基组对N2O4的构型进行了优化,得到了两个稳定构型,其中D2h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.
The possible conformations of N2O4 have been calculated with quantum chemistry methods： density functional theory and MФller-Plesset second order perturbation theory and two stable configurations have been obtained. Among them, the configuration with D2h symmetry is the most stable one. The characters of the chemical bonds in N2O4 molecule have been analysed with the theory of atom -in-molecule.
出处
《滨州学院学报》
2005年第6期78-82,共5页
Journal of Binzhou University
