Decomposition Dynamics of a New Noble-Gas Compound

This paper deals with the stability and decomposition of a recently predicted noble-gas compound, HXeNH₂. Despite natural progress and interest in noble-gas hydrides, little is known of their decomposition reaction. In this study, the dissociation reaction is explored by ab initio calculations and by Ab Initio Molecular Dynamics (AIMD) simulations. The results could be important for the future experimental search of the compound. It is found that the main decomposition channel is HXeNH₂ → H+Xe+NH₂. A key step in the reaction is found to be a rearrangement of the partial charges of the atoms involved. The results could be of significance also for reactions of other compounds with Xe-N chemical bond and other noble-gas hydrides.