抽象的

The intermolecular weak interaction in the GeH4•••Y(Y=He, Ne, Ar and Kr) complexes

Yuan Kun, Lv LingLing, Zuo GuoFang, Zhu Yuan Cheng, Li Hui Xue

MP2/aug-cc-pvtz level was used to optimize geometries of the complexes between GeH4 and Y(Y=He, Ne,Ar, Kr) have been calculated at the. The structures and electronic properties of the blue-shift hydrogen bonds complexesGeH4Â…Y(Y=Ar, Kr) were investigated. The calculated interaction energies with basis set super-position error (BSSE) correction revealed that the relative stabilities of the complexes in the order:GeH4Â…He < GeH4Â…Ne < GeH4Â…Ar ï‚»GeH4Â…Kr. The calculated results showed that the interactions between GeH4 andY(Y=He, Ne) belong to van derWaals force, and those betweenGeH4 andY(Y=Ar, Kr) belong toweak hydrogen bond. NBO (natural bond orbital theory) and electron behavior analysis showed that GeH4Â…Y(Y= Ar, Kr) hydrogen bond is with a non-electrostatic property. Electron density topological properties have also been calculated to investigate the critical points of HÂ…Y weak bonds in all the structures of the complexes.