RT info:eu-repo/semantics/article
T1 Reconstruction of water ice: the neglected process OH + OH → H2O + O
A1 Redondo Cristóbal, María del Pilar
A1 Pauzat, F.
A1 Ellinger, Y.
A1 Markovits, A.
K1 Astroquímica
K1 Astrochemistry
K1 21 Astronomía y Astrofísica
AB Context. Although H2O is the most important molecular material found in the solid state in the interstellar medium, the chemical routes leading to ice through surface reactions are still a matter of discussion. Three reaction pathways proposed in the past are at the heart of current research: hydrogenation of atomic oxygen, molecular oxygen, and ozone. The reaction network finally leads to a small number of processes giving H2O: H + OH, H2 + OH, and H + H2O2. To these processes, OH + OH should be added. It is known to be efficient in atmospheric chemistry and takes the irradiations of the interstellar grains into account that, directly or indirectly, create a number of OH radicals on and in the icy mantles.Aims. We study the role of the existing ice in its own reconstruction after it is destroyed by the constant irradiation of interstellar grains and focus on the OH + OH reaction in the triplet state.Methods. We used numerical simulations with a high level of coupled cluster ab initio calculations for small water aggregates and methods relevant to density functional theory for extended systems, including a periodic description in the case of solid water of infinite dimensions.Results. OH + OH → H2O + O reaction profiles are reported that take the involvement of an increasing number of H2O support molecules into account. It is found that the top of the barrier opposing the reaction gradually decreases with the number of supporting H2O and falls below the level of the reactants for H2O layers or solid water.Conclusions. In contrast to the gas phase, the reaction is barrierless on water ice. By adding a reconstructed H2O molecule and a free oxygen atom at the surface of the remaining ice, this reaction leaves open the possibility of the ice reconstruction.
SN 0004-6361
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/42804
UL http://uvadoc.uva.es/handle/10324/42804
LA eng
NO Astronomy and Astrophysics, Volume 638, June 2020, A125
NO Producción Científica
DS UVaDOC
RD 24-nov-2024