The detailed features of the interaction forces within the LiH2+ triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH+) and H+/H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH2+ ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H+ into LiH+ + H is unlikely to take place during bimolecular collisions in a low-density medium.

Spatial Energetics of Protonated LiH : Lower-Lying Potential Energy Surfaces from Valence Bond Calculations / E. Bodo, F.A. Gianturco, R. Martinazzo, A. Forni, M. Raimondi. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 104:51(2000 Dec 28), pp. 11972-11982.

Spatial Energetics of Protonated LiH : Lower-Lying Potential Energy Surfaces from Valence Bond Calculations

R. Martinazzo;M. Raimondi
2000-12-28

Abstract

The detailed features of the interaction forces within the LiH2+ triatomic system are calculated using the spin-coupled valence bond (SCVB) method in terms of the three Jacobi coordinates of the LiH(LiH+) and H+/H fragments within a broad range of relative orientations and of internuclear distances. The specific features of the systems and of their asymptotic molecular fragments are examined with the view of estimating from them the collisional probabilities for producing rovibrationally excited partners with detectable radiative behavior. The possibility of having a charge-transfer process within the two electronic states of the LiH2+ ion is also analyzed and discussed. The calculations suggest, albeit still qualitatively, that a direct charge-transfer reaction between LiH + H+ into LiH+ + H is unlikely to take place during bimolecular collisions in a low-density medium.
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/2434/175322
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