Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA) |
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Authors: | Ho Dustin S DeYonker Nathan J Wilson Angela K Cundari Thomas R |
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Institution: | Center for Advanced Scientific Computing and Modeling (CASCam), Department of Chemistry, University of North Texas, Denton, TX 76203-5070, USA. |
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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. |
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