Document Detail


Conformationally averaged vertical detachment energy of finite size NO(3)(-)·nH(2)O clusters: a route connecting few to many.
MedLine Citation:
PMID:  21359396     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
We report conformationally averaged VDEs (VDE) for different sizes of NO(3)(-)·nH(2)O clusters calculated by using uncorrelated HF, correlated hybrid density functional (B3LYP, BHHLYP) and correlated ab intio (MP2 and CCSD(T)) theory. It is observed that the VDE at the B3LYP/6-311++G(d,p), B3LYP/Aug-cc-Pvtz and CCSD(T)/6-311++G(d,p) levels is very close to the experimentally measured VDE. It is shown that the use of calculated results of the conformationally averaged VDE for small-sized solvated negatively-charged clusters and a microscopic theory-based general expression for the same provides a route to obtain the VDE for a wide range of cluster sizes, including bulk.
Authors:
Arup Kumar Pathak; Alok Kumar Samanta; Dilip Kumar Maity
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-3-1
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  -     Publication Date:  2011 Mar 
Date Detail:
Created Date:  2011-3-1     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai-400094, India. akpathak@barc.gov.in dkmaity@barc.gov.in.
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