Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system

Phys Chem Chem Phys. 2008 Sep 28;10(36):5545-51. doi: 10.1039/b805750h. Epub 2008 Jul 23.

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 H2 and H2+ 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 + H2+ --> 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.

MeSH terms

  • Computer Simulation*
  • Electrons
  • Hydrogen / chemistry*
  • Kinetics
  • Lithium / chemistry*
  • Models, Chemical*
  • Quantum Theory*
  • Temperature

Substances

  • Hydrogen
  • Lithium