Part II. Gaussian, complete basis set and density functional theory stability evaluation of the singlet states of Cn (n = 1-6): Energy differences, HOMO-LUMO band gaps, and aromaticity


Por: Jalbout A.F., Fernandez S.

Publicada: 1 ene 2002
Resumen:
Although the neutral forms of these carbon clusters have been investigated, no studies regarding the less stable singlet forms have been performed. In this manuscript, the stability properties of these clusters will be examined with the advanced CBS-Q, G2, G3, G3B3 high level ab initio methods as well as the density functional theory B3LYP/6-311++G (3df, 3pd) method. © 2002 Elsevier Science B.V. All rights reserved.

Filiaciones:
Jalbout A.F.:
 Department of Chemistry, University of New Orleans, New Orleans, LA 70148-2820, United States

 Department of Chemistry, Loyola University, New Orleans, LA 70118, United States

Fernandez S.:
 Department of Chemistry, Loyola University, New Orleans, LA 70118, United States
ISSN: 01661280
Editorial
Elsevier, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, Países Bajos
Tipo de documento: Article
Volumen: 584 Número: 1-3
Páginas: 169-182