Theoretical study of noble-gas containing metal halides

Abstract

Equilibrium structures, energetic stability, and vibrational frequencies of noble-gas containing metal halides, MNgX and NgMX (Ng=Ar,Kr,Xe; M=Cu,Ag,Au; X=F,Cl,Br) have been studied computationally using coupled cluster, density functional, and perturbation techniques. The NgMX species have been found to be stable with the Ng-M bond dissociation energy of 2-22 kcal/mol. Our calculations indicate that the argon-containing MNgX compounds are unstable or very weakly bound. For most of the krypton- and xenon-containing species, well-defined (MNg)(delta+)X(delta-) equilibrium structures have been located. Large MNgX -> Ng+MX reorganization barriers for some of the MNgX molecules (e.g., AuXeF and AuXeCl) indicate their considerable kinetic stability. The presented results suggest that direct observation of the most stable of the MNgX molecules might be possible in experiment.