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 xO) 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. © 2006 American Chemical Society.

Publication Title

Journal of Physical Chemistry A