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Title: Communication: Ab initio study of O{sub 4}H{sup +}: 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 O{sub 4} leads to a significantly larger value (5.6 eV) than for O{sub 2} (4.4 eV), implying that the reaction H{sub 3}{sup +} + O{sub 4} → O{sub 4}H{sup +} + H{sub 2} is exothermic by 28 Kcal/mol as opposed to the case of O{sub 2} which is nearly thermoneutral. This opens up the possibility of using O{sub 4}H{sup +} as a tracer molecule for oxygen in the interstellar medium.

Authors:
; ;  [1]
  1. Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, 62210 Cuernavaca, Morelos (Mexico)
Publication Date:
OSTI Identifier:
22419814
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; EV RANGE; GROUND STATES; HYDROGEN IONS 3 PLUS; MOLECULES; OXYGEN; PROTONS

Citation Formats

Xavier, George D., Bernal-Uruchurtu, Margarita I., and Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx. Communication: Ab initio study of O{sub 4}H{sup +}: A tracer molecule in the interstellar medium?. United States: N. p., 2014. Web. doi:10.1063/1.4894068.
Xavier, George D., Bernal-Uruchurtu, Margarita I., & Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx. Communication: Ab initio study of O{sub 4}H{sup +}: A tracer molecule in the interstellar medium?. United States. doi:10.1063/1.4894068.
Xavier, George D., Bernal-Uruchurtu, Margarita I., and Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx. Thu . "Communication: Ab initio study of O{sub 4}H{sup +}: A tracer molecule in the interstellar medium?". United States. doi:10.1063/1.4894068.
@article{osti_22419814,
title = {Communication: Ab initio study of O{sub 4}H{sup +}: A tracer molecule in the interstellar medium?},
author = {Xavier, George D. and Bernal-Uruchurtu, Margarita I. and Hernández-Lamoneda, Ramón, E-mail: ramon@uaem.mx},
abstractNote = {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 O{sub 4} leads to a significantly larger value (5.6 eV) than for O{sub 2} (4.4 eV), implying that the reaction H{sub 3}{sup +} + O{sub 4} → O{sub 4}H{sup +} + H{sub 2} is exothermic by 28 Kcal/mol as opposed to the case of O{sub 2} which is nearly thermoneutral. This opens up the possibility of using O{sub 4}H{sup +} as a tracer molecule for oxygen in the interstellar medium.},
doi = {10.1063/1.4894068},
journal = {Journal of Chemical Physics},
number = 8,
volume = 141,
place = {United States},
year = {Thu Aug 28 00:00:00 EDT 2014},
month = {Thu Aug 28 00:00:00 EDT 2014}
}