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.