title: Communication: Ab initio study of O4H+: a tracer molecule in the interstellar medium?
abstract: The structure and energetics of the protonated molecular oxygen dimer calculated via ab initio methods is reported. We find structures that share analogies with the eigen and zundel forms for the protonated water dimer although the symmetrical sharing of the proton is more prevalent. Analysis of different fragmentation channels show charge transfer processes which indicate the presence of conical intersections for various states including the ground state. An accurate estimate for the proton affinity of O4 leads to a significantly larger value (5.6 eV) than for O2 (4.4 eV), implying that the reaction H3(+) + O4 → O4H(+) + H2 is exothermic by 28 Kcal/mol as opposed to the case of O2 which is nearly thermoneutral. This opens up the possibility of using O4H(+) as a tracer molecule for oxygen in the interstellar medium.
authors.affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, 62210 Cuernavaca, Morelos, Mexico.
authors.forename: George D
authors.initials: GD
authors.lastname: Xavier
authors.affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, 62210 Cuernavaca, Morelos, Mexico.
authors.forename: Margarita I
authors.initials: MI
authors.lastname: Bernal-Uruchurtu
authors.affiliation: Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, 62210 Cuernavaca, Morelos, Mexico.
authors.forename: Ramón
authors.initials: R
authors.lastname: Hernández-Lamoneda