INIFTA   05425
INSTITUTO DE INVESTIGACIONES FISICO-QUIMICAS TEORICAS Y APLICADAS
Unidad Ejecutora - UE
artículos
Título:
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
Autor/es:
D.R. ALCOBA; L. LAIN; A. TORRE; O.B. OÑA; W. TIZNADO
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2012 vol. 549 p. 103 - 107
ISSN:
0009-2614
Resumen:
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor matrices of those states. The formulation of the Fukui and dual-descriptor matrices in the basis set representation provides a simple evaluation of similarity indices, which show that the reactivity of the excited state is reversed from that of the ground state. The dependence of these indices on the electronic correlation is studied by means of numerical determinations performed in selected systems at different theoretical levels.