title: Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA).
abstract: Computing the enthalpies of formation for alkali metal and alkaline earth metal oxides (M(x)O) and hydroxides [M(OH)(n)] using the Gaussian-n (Gn) and Weismann-n (Wn) ab initio model chemistries is difficult due to an improper treatment of core-valence electron correlation effects. Using a new model chemistry called the correlation consistent Composite Approach (ccCA), enthalpies of formation were determined for eight different alkali/alkaline earth metal oxides and hydroxides. Unlike the Gn and Wn model chemistries, which must be modified to properly account for core-valence electron correlation, the standard implementations of the ccCA provide acceptable results, and all enthalpies of formation obtained with the ccCA are within the accepted range of recommended values.
authors.affiliation: Center for Advanced Scientific Computing and Modeling (CASCam), Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA.
authors.forename: Dustin S
authors.initials: DS
authors.lastname: Ho
authors.forename: Nathan J
authors.initials: NJ
authors.lastname: DeYonker
authors.forename: Angela K
authors.initials: AK
authors.lastname: Wilson
authors.forename: Thomas R
authors.initials: TR
authors.lastname: Cundari
mesh_terms: D003198:Computer Simulation; D006878:Hydroxides / Q000737:chemistry*; D008672:Metals, Alkali / Q000737:chemistry*; D008673:Metals, Alkaline Earth / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D006878:Hydroxides; D008672:Metals, Alkali; D008673:Metals, Alkaline Earth; D010087:Oxides