Collisional O2 + N2 State-Selected Cross Sections for Open Science Cloud Reuse.

In this paper, we report a quasi-classical trajectory study of the internal energy state specificity of dissociative O2 + N2 collision rates computed at high temperatures on an accurate potential energy surface (PES). This paper analyzes the outcomes of the trajectory calculations performed by explicitly considering the rotational state of the reactants and compares them with those of a previous study carried out by assuming a thermal rotational distribution. In particular, in order to quantify the deviation of the rotationally thermalized rates from the rotationally state-selected ones, we discuss here the properties of the corresponding state-specific and state-to-state cross sections with the support of both internuclear distance and bond-order reduced dimensionality representations of the isoenergetic contours of the PES. This allows us to single out a suitable bond-order-like process coordinate useful for modeling detailed dissociation cross sections and rate coefficients and relating them, as well, to some specific features of the PES. Furthermore, this is also shown to be useful for structuring data repositories of the molecular section of the European Open Science Cloud Project so as to obtain collaborative production, validation, reuse, and dissemination of chemical processes' knowledge and efficiency parameters.