| Ab initio study of hydrazinyl radical: toward a DMBE potential energy surface. | |
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MedLine Citation:
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PMID: 20931948 Owner: NLM Status: In-Process |
Abstract/OtherAbstract:
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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. |
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Authors:
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L A Poveda; A J C Varandas |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The journal of physical chemistry. A Volume: 114 ISSN: 1520-5215 ISO Abbreviation: J Phys Chem A Publication Date: 2010 Nov |
Date Detail:
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Created Date: 2011-04-18 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9890903 Medline TA: J Phys Chem A Country: United States |
Other Details:
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Languages: eng Pagination: 11663-9 Citation Subset: - |
Affiliation:
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Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. |
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