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Ab initio study of hydrazinyl radical: toward a DMBE potential energy surface.
MedLine Citation:
PMID:  20931948     Owner:  NLM     Status:  In-Process    
Abstract/OtherAbstract:
A series of stationary structures of the hydrazinyl radical have been characterized by optimization at the CCSD(T)/cc-pVTZ level of theory. CCSD(T)/aug-cc-pVXZ single-point calculations have also been carried out at the optimized geometries with basis sets of different cardinal numbers (X = T, Q), which were used to obtain accurate energies via extrapolation to the complete basis set limit. A discussion on the analytical modeling of the potential energy surface of hydrazinyl is also presented.
Authors:
L A Poveda; A J C Varandas
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  114     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2010 Nov 
Date Detail:
Created Date:  2011-04-18     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  11663-9     Citation Subset:  -    
Affiliation:
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
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