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Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures

Sullivan, Michael; Iron, Mark; Redfern, Paul; Martin, Jan; Curtiss, Larry; Radom, Leo


High-level ab initio calculations, including variants of the Wn and G3 procedures, have been used to determine the structures and heats of formation of the alkali metal and alkaline earth metal oxides and hydroxides (M2O, MOH: M = Li, Na, and K; MO, M(OH)2: M = Be, Mg, and Ca). Our best structures were obtained at the CCSD(T)(riv,rv)/aug'-cc-pWCVQZ level and are in uniformly close agreement with available experimental data, with a mean absolute deviation from experimental metal-oxygen bond...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp034851f


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