This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
,
University of Belgrade, Institute of Physics Belgrade , Belgrade , Serbia
,
University of Belgrade, Institute of Physics Belgrade , Belgrade , Serbia
University of Belgrade, Astronomical Observatory , Belgrade , Serbia
Within the ATMOLCOL project, experimental investigations of electron–molecule collisions increasingly require theoretical input capable of clarifying the molecular mechanisms that lead to fragmentation. The work presented here contributes to this effort through the development of a computational model aimed at simulating fragmentation of molecular cations formed from their ground-state electronic configurations. The primary scattering event is not treated explicitly. Instead, attention is directed to the nuclear dynamics that follow electronic perturbation, under internal energy conditions consistent with experimentally accessible regimes. Molecular dynamics simulations are used to examine dissociation pathways, locate transition structures, and estimate the corresponding activation energies. Particular care is devoted to numerical stability and to ensuring that the identified fragmentation channels are not artifacts of trajectory sampling or insufficient exploration of the potential energy surface. At the current stage, the methodology is tested on the N₂⁺ molecular cation as a representative diatomic benchmark system. Although structurally simple, this system provides a controlled reference for analyzing bond cleavage and verifying energy conservation during dynamical propagation. It also allows systematic assessment of the model before extension to larger polyatomic molecules, where energy redistribution and competing pathways are expected to become more intricate. This work represents a methodological contribution toward a quantitative description of radiation-induced molecular fragmentation within ATMOLCOL project.
Acknowledgments: This research was supported by the Science Fund of the Republic Serbia, Grant No. 6821, ATMOLCOL.
electron–molecule collisions, fragmentation pathways, molecular dynamics, short-time processes.
The authors affirm that there are no conflicts of interest to declare in relation to the research presented in this paper.
The statements, opinions and data contained in the journal are solely those of the individual authors and contributors and not of the publisher and the editor(s). We stay neutral with regard to jurisdictional claims in published maps and institutional affiliations.
