Density Functional (B3LYP)and the Second–Order Møller–Plesset (MP2) Theoretical Method Investigate the Geometric Configurations of the D…CO (D=He, Ne, Ar, Kr and Xe) Complexes

Abstract

Density functional (B3LYP)and the second–order Møller–Plesset (MP2) theoretical method with differentbasis sets are used to investigate the geometricconfigurations of the D…CO (D=He, Ne, Ar, Kr andXe) complexes. The results showed that C end of the CO molecule can close and interact with D atom and formstable van der Waals complex, so does the O end of the CO molecule. It issuggested that the interaction between CO and D atom is not electrostaticinteraction in nature. The harmonic frequency analysesand Mulliken charge distributions of five complexes were performed at the MP2/aug-cc-pvtz/DGDZVPlevel.