The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH+2 energetics is examined by looking at the various possible chemical channels producing LiH, LiH+, H2 and H+2. An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes.

Possible reaction paths in the LiH+2 chemistry: a computational analysis of the interaction forces / E. Bodo, F.A. Gianturco, R. Martinazzo, M. Raimondi. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - 271:3(2001), pp. 309-321.

Possible reaction paths in the LiH+2 chemistry: a computational analysis of the interaction forces

R. Martinazzo;M. Raimondi
2001

Abstract

The present study addresses the problem of establishing from fully ab initio quantum methods some quantitative features of the chemical interactions which play an important role in the ionic lithium chemistry of astrophysical relevance. In particular, the LiH+2 energetics is examined by looking at the various possible chemical channels producing LiH, LiH+, H2 and H+2. An accurate evaluation of the relative energy landscapes as the complex breaks up into its asymptotic partners is presented for the first time. It allows us to clearly select those reactive pathways which can be excluded when setting up a kinetic modeling of the lithium chemistry network in early universe processes.
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/181512
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