O3与O3分子间相互作用的理论研究

采用从头算方法,在B3LYP水平下对O3分子单体及其二聚体进行了几何结构优化,得到四种O3分子二聚体的稳定构型,并经MP2法、均衡法(Massage)分别校正了电子相关和基组叠加误差(BSSE),通过对分子中原子间的最短距离,分子间质心距离与各构型相互作用能的关系进行了分析、比较,得到了最稳定的构型,其对应的O3分子二聚体相互作用能为:-8.788 kJ/mol.

Theoretical study on the intermolecular interaction between ozone and ozone molecules

Geometry optimization for O_3 and O_3 dimer have been carried out on the B3LYP level using ab initio calculations,it has been found that there are four different stationary geometric structures for O_3 dimer.All the binding energies of the dimer have been evaluated as the sum of the B3LYP interaction energies and MP2 correlation interaction energies,and all have been corrected for the basis set superposition errors(BSSE).By comparing the relation between the distances of the two O_3 molecule mass center and the interaction energy with that between the shortest interatomtic distances of the dimer and the interaction energies,the most stable structure is obtained and the corresponding intermolecular interaction energy is-8.788 kJ/mol.