INVESTIGADORES
VERA Domingo Mariano Adolfo
artículos
Título:
Species with negative electron affinity and standard DFT methods
Autor/es:
D. M. A. VERA; A. B. PIERINI
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
The Royal Society of Chemistry (RSC)
Referencias:
Lugar: London; Año: 2004 vol. 6 p. 2899 - 2994
ISSN:
1463-9076
Resumen:
Concerned about the feasibility of traditional bound-electronmodels to properly describe ground state anion surfaces, wecalculated the negative electron affinity of a representative setof compounds, finding a good correlation between the experi-mental data and theoretical values obtained with the popularB3LYP functional and Pople0 s relatively inexpensive stan-dard basis sets (6-311+G(2df,p)//6-31+G*) in the cases ofvalence anions.
