Document Detail


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
Related Documents :
11667118 - [5]pericyclynes are not homoaromatic.
20050638 - Structure and energetics of c60o: a theoretical study.
16688338 - Radicals masquerading as electrophiles: a computational study of the intramolecular add...
15113068 - E-quantum chemistry free resources.
24478768 - Localized electron transfer rates and microelectrode-based enrichment of microbial comm...
15762318 - Long-term shelf stability of amphiphilic beta-cyclodextrin nanosphere suspensions monit...
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.
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Descriptor/Qualifier:

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


Previous Document:  A case of pulmonary oedema induced by suffocation.
Next Document:  Ab initio study of the VUV-induced multistate photodynamics of formaldehyde.