The reactive behavior of the [LiH2]+ system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH++H → Li++H2, while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H+ → Li+H2+.

Reactive Behavior of the [LiH2]+System I. Evaluation of the Lower-lying Electronic Potentials for the Collinear Geometries / E. Bodo, F. A. Gianturco, R. Martinazzo, M. Raimondi. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 105:49(2001), pp. 10986-10993.

Reactive Behavior of the [LiH2]+System I. Evaluation of the Lower-lying Electronic Potentials for the Collinear Geometries

R. Martinazzo;M. Raimondi
2001

Abstract

The reactive behavior of the [LiH2]+ system is investigated by computing the potential energy surfaces (PES) for the collinear geometries. The three lowest-lying PESs have been obtained using a multireference valence bond approach and subsequently have been fitted with modified Laguerre functions. The results appear to exclude any significant nonadiabatic interaction between the first two electronic states and already suggest differences in the dynamical behavior of the title system when moving on each of these potential energy surfaces. Thus, at least within a collinear approach, a direct reactive dynamics should be expected for the ground-state reaction of LiH++H → Li++H2, while the formation of a temporary complex is suggested to occur for the partners interacting via the electronically excited PES pertaining to LiH+H+ → Li+H2+.
Settore CHIM/02 - Chimica Fisica
JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/181375
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