Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbons
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Título: | Polarized–unpolarized ground state of small polycyclic aromatic hydrocarbons |
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Autor/es: | San-Fabián, Emilio | Moscardó Llorens, Federico |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Instituto Universitario de Materiales |
Palabras clave: | Spin-polarized states | DFT calculations | MP3 | CCSD |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | 15-mar-2013 |
Editor: | Wiley Periodicals |
Cita bibliográfica: | International Journal of Quantum Chemistry. 2013, 113(6): 815-819. doi:10.1002/qua.24090 |
Resumen: | Do polyacenes, circumacenes, periacenes, nanographenes, and graphene nanoribbons show a spin polarized ground state? In this work, we present monodeterminantal (Hartree–Fock (HF) and density functional theory (DFT) types), and multideterminantal calculations (Møller–Plesset and Coupled Cluster), for several families of unsaturated organic molecules (n-Acenes, n-Periacenes and n-Circumacenes). All HF calculations and many DFT show a spin-polarized (antiferromagnetic) ground state, in agreement with previous calculations. Nevertheless, the multideterminantal calculations, carried out with perturbative and variational wavefunctions, show that the more stable state is obtained starting from the unpolarized HF wavefunction. The trend of the stabilization of wavefunctions (polarized or unpolarized) with respect to exchange and correlation potentials, and to the number of benzene rings, has been analyzed. A study of the spin (〈Ŝ2〉) and the spin density on the carbon atoms has also been carried out. |
Patrocinador/es: | Spanish MCYT; contract grant numbers: FIS2008-06743 and FIS2009-10325. Universidad de Alicante. |
URI: | http://hdl.handle.net/10045/40481 |
ISSN: | 0020-7608 (Print) | 1097-461X (Online) |
DOI: | 10.1002/qua.24090 |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © 2012 Wiley Periodicals, Inc. This is the accepted version of the following article: International Journal of Quantum Chemistry. 2013, 113(6): 815-819, which has been published in final form at http://dx.doi.org/10.1002/qua.24090 |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1002/qua.24090 |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
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2013_San-Fabian_Moscardo_IJQC_final.pdf | Versión final (acceso restringido) | 744,18 kB | Adobe PDF | Abrir Solicitar una copia |
2013_San-Fabian_Moscardo_IJQC.pdf | Versión revisada (acceso abierto) | 279,86 kB | Adobe PDF | Abrir Vista previa |
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