Document Detail


Sensitivity of the properties of ruthenium "blue dimer" to method, basis set, and continuum model.
MedLine Citation:
PMID:  22667537     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The ruthenium "blue dimer" [(bpy)(2)Ru(III)OH(2)](2)O(4+) is best known as the first well-defined molecular catalyst for water oxidation. It has been subject to numerous computational studies primarily employing density functional theory. However, those studies have been limited in the functionals, basis sets, and continuum models employed. The controversy in the calculated electronic structure and the reaction energetics of this catalyst highlights the necessity of benchmark calculations that explore the role of density functionals, basis sets, and continuum models upon the essential features of blue-dimer reactivity. In this paper, we report Kohn-Sham complete basis set (KS-CBS) limit extrapolations of the electronic structure of "blue dimer" using GGA (BPW91 and BP86), hybrid-GGA (B3LYP), and meta-GGA (M06-L) density functionals. The dependence of solvation free energy corrections on the different cavity types (UFF, UA0, UAHF, UAKS, Bondi, and Pauling) within polarizable and conductor-like polarizable continuum model has also been investigated. The most common basis sets of double-zeta quality are shown to yield results close to the KS-CBS limit; however, large variations are observed in the reaction energetics as a function of density functional and continuum cavity model employed.
Authors:
Abdullah Ozkanlar; Aurora E Clark
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  136     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 May 
Date Detail:
Created Date:  2012-06-06     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  204104     Citation Subset:  IM    
Affiliation:
Department of Chemistry, Washington State University, Pullman, Washington 99164, USA.
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