SciELO - Scientific Electronic Library Online

 
vol.56 número3GGA/PBE study of the spin isomers of Fe34,40, Co23,34, and Co12Cu Clusters with Selected GeometriesElucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine índice de autoresíndice de materiabúsqueda de artículos
Home Pagelista alfabética de revistas  

Servicios Personalizados

Revista

Articulo

Indicadores

Links relacionados

  • No hay artículos similaresSimilares en SciELO

Compartir


Journal of the Mexican Chemical Society

versión impresa ISSN 1870-249X

Resumen

APARICIO, Felipe; GARZA, Jorge  y  GALVAN, Marcelo. Application of the Active Space Self-Interaction-Correction Method to Molecular Systems. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.338-345. ISSN 1870-249X.

Within the context of the active space of the self-interaction-correction (SIC) optimized effective potential (OEP) method (J. Chem. Phys. 2001, 114, 639-651), the effect of the inclusion of the SIC at the level of only use the HOMO orbital is analyzed for a set of small molecules and for a model of an interstitial region surrounded by positively charged groups in a polypeptide; the model is representative of a class of regions occurring in proteins. It is shown, for the molecular systems treated in this work, that the inclusion of the HOMO orbital, within the SIC-OEP, induces a remarkable change on the eigenvalue spectrum. For the interstitial state model, the improvement is systematic as one increase the active space from one to ten orbitals; also, the influence on the local behavior of the interstitial virtual state closest to the Fermi level is important and enhances its regional character. As this method reduces the computational effort to introduce the SIC it seems promising to deal with self-interaction-corrections in systems with many atoms/electrons such as biomolecules.

Palabras clave : self-interaction correction; ionization potentials; HOMO-LUMO gap; excitation energies; interstitial states.

        · resumen en Español     · texto en Inglés     · Inglés ( pdf )

 

Creative Commons License Todo el contenido de esta revista, excepto dónde está identificado, está bajo una Licencia Creative Commons