Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA).
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.
Ho
Dustin S
DS
Center for Advanced Scientific Computing and Modeling (CASCam), Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA.
DeYonker
Nathan J
NJ
Wilson
Angela K
AK
Cundari
Thomas R
TR
D003198:Computer Simulation; D006878:Hydroxides / Q000737:chemistry*; D008672:Metals, Alkali / Q000737:chemistry*; D008673:Metals, Alkaline Earth / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*; D013816:Thermodynamics
D006878:Hydroxides; D008672:Metals, Alkali; D008673:Metals, Alkaline Earth; D010087:Oxides