Abstract
The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng’. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng’)+. The Ng-H and Ng’-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.
Highlights
The recent detection of ArH+ and HeH+ in various galactic and extragalactic regions [1,2,3,4] is currently revitalizing interest in noble-gas ionic species [5], especially those conceivably occurring in outer space [6,7]
The bonding character of these ions features intriguing variabilities [63], but a quantitative and accurate analysis of their stabilizing interactions is, essentially, still missing. This is the major issue addressed in the present study, performed by the method that we recently proposed to analyze the chemical bonds involving the noble-gas atoms [75,76,77]
The method that we recently proposed to analyze the bonding character of noble-gas compounds is extensively discussed in key references [75,76,77] so we briefly recall here only the most salient features
Summary
The recent detection of ArH+ and HeH+ in various galactic and extragalactic regions [1,2,3,4] is currently revitalizing interest in noble-gas ionic species [5], especially those conceivably occurring in outer space [6,7]. Relevant in this regard are the triatomic (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = noble-gas atom). Their formation was ascribed to two ionic precursors, namely the NgH+
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