Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)

Description:

Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).

Creator(s):
Creation Date: July 12, 2006
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 328
Past 30 days: 9
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Creator (Author):
Ho, Dustin S.

University of North Texas

Creator (Author):
DeYonker, Nathan J.

University of North Texas

Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas

Creator (Author):
Wilson, Angela K.

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Creation: July 12, 2006
Description:

Article on accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides and an assessment of the correlation consistent composite approach (ccCA).

Degree:
Department: Chemistry
Note:

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2006 American Chemical Society.

Note:

Abstract: 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.

Physical Description:

4 p.

Language(s):
Subject(s):
Keyword(s): alkali | alkaline | earth metal oxides | correlation consistent composite approach | ccCA
Source: Journal of Physical Chemistry A, 2006, Washington DC: American Chemical Society, pp. 9767-9770
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/jp062624i |
  • ARK: ark:/67531/metadc77173
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Physical Chemistry A
Volume: 110
Page Start: 9767
Page End: 9770
Peer Reviewed: Yes