Species with Negative Electron Affinity and Standart DFT Methods

VERA, D. MARIANO A.; PIERINI, A. B. (ESTE TRABAJO FIGURA ENTRE EL 5% DE LOS MÁS CONSULTADOS EN EL SITIO WEB DEL PCCP, AÑO 2004)

Royal Society of Chemistry

Año: 2004 vol. 6 p. 2899 - 2899

oncerned about the feasibility of traditional bounded-electron models to properly describe ground state anion surfaces, we calculated the negative electron affinity of a representative set of compounds finding a good correlation between the experimental data and theoretical values obtained with the popular B3LYP functional and standard Pople´s relatively inexpensive basis sets (6-311+G(2df,p) // 6-31+G*) in the cases of valence anions.