|標題:||Theoretical study of noble-gas containing metal halides|
Witek, Henryk A.
Department of Applied Chemistry
Institute of Molecular science
|關鍵字:||argon compounds;copper compounds;coupled cluster calculations;density functional theory;dissociation energies;gold compounds;krypton compounds;molecular configurations;perturbation theory;silver compounds;vibrational states;xenon compounds|
|摘要:||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.|
|期刊:||JOURNAL OF CHEMICAL PHYSICS|