Year: 2025
Type: article
Abstract: 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.
Source: Molecules
Authors: Arik Cohen, Robert Benny Gerber
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,258
Funder: Israel Science Foundation
Awards: G2984564949, G4784758003
OpenAlex ID: W4416199842