Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach

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Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.

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5 p.

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DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964- October 3, 2007.

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Article discussing research on computational s-block thermochemistry with the correlation consistent composite approach, which has been shown to accurately compute gas-phase enthalapies of formation for alkali and alkaline earth metal oxides and hydroxides.

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5 p.

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Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2007 American Chemical Society.

Abstract: The correlation consistent composite approach (ccCA) is a model chemistry that has been shown to accurately compute gas-phase enthalpies of formation for alkali and alkaline earth metal oxides and hydroxides (Ho, D.S.; DeYonker, N.J.; Wilson, A.K.; Cundari, T.R., J. Phys. Chem. A 2006, 110, 9767). The ccCA results contrast to more widely used model chemistries where calculated enthalpies of formation for such species can be in error by up to 90 kcal molˉ¹. In this study, the authors have applied ccCA to a more general set of 42 s-block molecules and compared the ccCA ∆Hf values to values obtained using the G3 and G3B model chemistries. Included in this training set are water complexes such as Na(H₂O)n⁺ where n = 1 - 4, dimers and trimers of ionic compounds such as (LiCl)₂ and (LiCl)₃, and the largest ccCA computation to date: Be-(acac)₂, BeC₁₀H₁₄O₄. Problems with the G3 model chemistries seem to be isolated to metal-oxygen bonded systems and Be-containing systems, as G3 and G3B still perform quite well with a 2.7 and 2.6 kcal mol⁻¹ mean absolute deviation (MAD), respectively, for gas-phase enthalpies of formation. The MAD of the ccCA is only 2.2 kcal mol⁻¹ for enthalpies of formation (∆ Hf) for all compounds studied herein. While this MAD is roughly double that found for a ccCA study of >350 main group (i.e., p-block) compounds, it is commensurate with typical experimental uncertainties for s-block complexes. Some molecules where G3/G3B and ccCA computed ∆Hf values deviate significantly from experiment, such as (LiCl)₃, NaCN, and MgF, are inviting candidates for new experimental and high-level theoretical studies.

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  • Journal of Physical Chemistry A, 2007, Washington DC: American Chemical Society

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  • Publication Title: Journal of Physical Chemistry A
  • Volume: 111
  • Page Start: 10776
  • Page End: 10780
  • Pages: 5
  • Peer Reviewed: Yes

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The Scholarly Works Collection is home to materials from the University of North Texas community's research, creative, and scholarly activities and serves as UNT's Open Access Repository. It brings together articles, papers, artwork, music, research data, reports, presentations, and other scholarly and creative products representing the expertise in our university community. Access to some items in this collection may be restricted.

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  • October 3, 2007

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  • March 9, 2012, 2:17 p.m.

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  • May 12, 2014, 4:07 p.m.

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DeYonker, Nathan J.; Ho, Dustin S.; Wilson, Angela K. & Cundari, Thomas R., 1964-. Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach, article, October 3, 2007; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc77174/: accessed May 27, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.