Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: Assessment of the correlation consistent composite approach (ccCA)

作者：Ho Dustin S; DeYonker Nathan J; Wilson Angela K; Cundari Thomas R^*

来源：Journal of Physical Chemistry A, 2006, 110(31): 9767-9770.

DOI：10.1021/jp062624i

Computing the enthalpies of formation for alkali metal and alkaline earth metal oxides (MxO) 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.

• 出版日期2006-8-10