Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng (Articolo in rivista)

Type
Label
  • Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Pino, I.; Martinazzo, R.; Tantardini, G. F. (2008)
    Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Pino, I.; Martinazzo, R.; Tantardini, G. F. (literal)
Pagina inizio
  • 5545 (literal)
Pagina fine
  • 5551 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 10 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • DOI: 10.1039/b805750h (literal)
Note
  • ISI Web of Science (WOS) (literal)
Titolo
  • Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng (literal)
Abstract
  • Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH2+ system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H-2 and H-2(+) formation occurring through LiH+ + H and LiH + H+ collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic ( ground state) LiH+ dissociation induced by collisions with H atoms; and (iii) the endoergic ( excited state) Li + H-2(+) -> LiH + H+ reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model. (literal)
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