Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
نویسندگان
چکیده
منابع مشابه
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 w...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp062624i