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利用从头算方法研究了氯化氢(HCl)与乙烯(CH2=CH2,C2H4)的加成反应。依据分子形貌(MF)理论,计算得到了分子中一个电子所受到的作用势(PAEM)及Dpb,研究了该反应过程中化学键的形成、断裂及范德华相互作用。在分子中紧邻的两原子之间,如果两原子间的Dpb值比体系的电离能大,表明两者之间主要是成键相互作用,反之是范德华相互作用。研究表明,MF理论能够很好地描述分子间的这种范德华作用,并能够特征化化学键的形成或断裂,进而为分子间的化学键形成或断裂提供新的转变图像。
Addition reaction of hydrogen chloride (HCl) with ethylene (CH2 = CH2, C2H4) was studied by ab initio method. Based on the theory of molecular morphology (MF), the action potentials (PAEM) and Dpb of one electron in a molecule were calculated. The formation, cleavage and van der Waals interactions of the chemical bonds were studied. If the Dpb value between two atoms is larger than the ionization energy of the system between the two adjacent atoms in the molecule, it indicates that the two are mainly bonding interactions and the other is Van der Waal’s interaction. The results show that the MF theory can well describe the van der Waals interactions between molecules and can characterize the formation or cleavage of chemical bonds and provide new images for the formation or cleavage of chemical bonds between molecules.