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• W2006171566 startingPage "7382" @default.
• W2006171566 abstract "Theoretical calculations at the B3LYP, MP2, and CCSD(T) levels of theory disclose the conceivable existence of cationic noble gas hydrides containing two Ng atoms. These species have a general formula of HNgFNgH(+) (Ng = He-Xe), and are the cationic counterparts of the neutral HNgF. The optimized geometries, harmonic frequencies, and bonding properties point to ion-dipole complexes between a fluoride anion and two covalent H-Ng(+) cations, best formulated as (H-Ng(+))(2)F(-). The HXeFXeH(+) is also isoelectronic with the recently experimentally observed HXeOXeH (Khriachtchev et al. J. Am. Chem. Soc. 2008, 130, 6114-6118). The resulting HNgFNgH(+) are thermochemically stable with respect to dissociation into HNg(+) + HNgF and HNg(+) + H + Ng + F, but are largely unstable with respect to both the loss of HF (with formation of HNg(+) + Ng) and H(2)F(+) (with formation of two Ng atoms). These decompositions pass through bent transition structures, and only the heaviest HArFArH(+), HKrFKrH(+), and HXeFXeH(+) are protected by energy barriers large enough (ca. 10-15 kcal mol(-1)) to support their conceivable metastability. In line with other series of noble gas compounds, the neon cation HNeFNeH(+) is the least stable among the various HNgFNgH(+)." @default.
• W2006171566 created "2016-06-24" @default.
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• W2006171566 creator A5079005606 @default.
• W2006171566 date "2010-06-18" @default.
• W2006171566 modified "2023-09-27" @default.
• W2006171566 title "Cationic Noble Gas Hydrides: A Theoretical Investigation of Dinuclear HNgFNgH⁺ (Ng = He−Xe)" @default.
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• W2006171566 doi "https://doi.org/10.1021/jp102018n" @default.
• W2006171566 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20560587" @default.
• W2006171566 hasPublicationYear "2010" @default.
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