What is it about?
The first group of anionic noble-gas hydrides with the general formula HNgBeO- (Ng = Ar, Kr, Xe, Rn) is predicted through MP2, Coupled-Cluster, and Density Functional Theory computations employing correlation-consistent atomic basis sets. Our results essentially show that these species are stable with respect to the loss of H, H- , BeO, and BeO-, but unstable with respect to Ng + HBeO-. Moreover, the energy barriers of the latter process are, however, high enough to suggest the conceivable existence of the heaviest HNgBeO- species as metastable species in nature.
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Why is it important?
The structure, bonding situation, harmonic frequencies, and stability of these anions are discussed in this research article. We also briefly compare the bonding motif occurring in the HNgBeO- species with those occurring in other observed or predicted Ng anions.
Perspectives
The linear HNgBeO- (Ng= Ar–Rn) species are the first theoretically-predicted examples of anionic noble-gas hydrides. The experimental and theoretical search for HNgBeO- and other related species could further expand our current knowledge about the intriguing chemistry of noble-gas anions.
Dr Costantino Zazza
Universita degli Studi della Tuscia
Read the Original
This page is a summary of: Noble gas hydrides: theoretical prediction of the first group of anionic species, Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry,
DOI: 10.1039/d3cp05623f.
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