Abstract
The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg RgH Rg RgH reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.
Highlights
The presence of rare gas (Rg) atoms and H+ in the early stages of the formation of the Universe and their abundance in the interstellar medium (ISM) [1,2,3,4,5,6,7] explains the interest on understanding the relevant features regarding the chemistry involving protonated Rg species
Reactions in protonated rare gas (Rg) systems have been intensely investigated in recent years due to their astrophysical interest
Different observables such as reaction probabilities, cross sections, and rate constants for those reactions have been obtained by means of exact quantum and quasi-classical trajectory (QCT) calculations on high-level ab initio energy-based analytical potential energy surfaces (PESs)
Summary
The presence of rare gas (Rg) atoms and H+ in the early stages of the formation of the Universe and their abundance in the interstellar medium (ISM) [1,2,3,4,5,6,7] explains the interest on understanding the relevant features regarding the chemistry involving protonated Rg species. The studies involved the development of ab initio PESs describing the existing interactions between the colliding atoms and the application of different numerical techniques to study the dynamics of the process Both QCT and QM approaches are comparatively applied within their different frameworks: Gaussian and histogram binning for the former and the already mentioned CC and CS alternatives for the latter. Given that these reactions are mediated by the presence of a relatively deep potential well in the intermediate region between reactants and products, a statistical quantum method (SQM) is employed to test the possible importance of complex-forming mechanisms on the overall dynamics of the process. The Levenberg–Marquardt nonlinear optimization algorithm [68] was used to determine the linear and nonlinear parameters in Equation (3)
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