期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 110, 期 31, 页码 9767-9770出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp062624i
关键词
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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.
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