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.
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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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