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Title

Effect of the highly excited rovibrational levels on the endothermic reaction between of S+ and H2

AuthorsZanchet, Alexandre ; Roncero, Octavio ; Bulut, N.
Issue Date27-Jun-2016
Citation7th International Meeting on Atomic and Molecular Physics and Chemistry (2016)
AbstractReactions involving cations and H2 are generally endothermic. For a long time these reactions were thus considered irrelevant from an astrophysical point of view because of the low temperatures found in the interstellar medium (ISM). However, in regions highly irradiated like in photon dominated regions (PDR), high rovibrational states can be populated, giving the system enough energy to overcome barriers and endothermicity. For this reason, reactions thought to be irrelevant have to be considered in order to understand the observation of some molecule where they were not expected. It is the case of the SH+ molecule which have been detected in abundance in regions depleted of H3+. In a previous work, it has been shown that the effect of vibrational excitation of H2 could effectively provide fast rate constant to form SH+[1]. In addition of the vibrational excitation, it is interesting to see what would be the effect of rotational excitation on this reaction. For this purpose, the effect of rovibrational excitation have been studied carefully using quasiclassical trajectories(QCT) and quantum wave packet (WP) calculations. In particular, the generation of initial conditions in QCT treatment will be discussed as well as an an unusual discrepancy found between classical and quantum dynamics for low rotational levels while agreement improves with rotational excitation of H2. Finally, the interesting contribution of rotational excitation for vibrational excited states will be presented[2]. [
DescriptionIMAMPC 20016, Le Havre, Normandy, June 27-30 2016 ; https://imampc2016.sciencesconf.org/
URIhttp://hdl.handle.net/10261/152725
Appears in Collections:(CFMAC-IFF) Comunicaciones congresos
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