Abstract
MP2/aug-cc-pvtz level was used to optimize geometries of the complexes between GeH4 and Y(Y=He, Ne, Ar and Kr). The structures and electronic properties of the blue-shift hydrogen bonds complexes GeH4…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: GeH4…He ˂ GeH4…Ne ˂ GeH4…Ar ≈ GeH4…Kr. The calculated results showed that the interactions between GeH4 and Y（Y=He, Ne）belong to van der Waals force, and those between GeH4 and Y（Y=Ar, Kr）belong to weak hydrogen bond. NBO (natural bond orbital theory) and electron behavior analysis showed that GeH4…Y(Y= Ar, Kr) hydrogen bond is with a non-electrostatic property.
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