Some additions. I concur, additional calculations are needed, like full QM transition probabilities. I’m not sure how accurate or relevant such calculations are. In most experimental setups (except high vacuum) the energy would be dissipated by collisions. The question does come up in interstellar chemistry, you could try looking in that field for precedents. I do know that even there, they frequently consider reactions to occur on particle surfaces in interstellar clouds, but I have seen calculations of radiative energy dissipation, mostly for systems with 3-5 atoms at most. I don’t know the field, only a colleague active there (Gunnar Nyman), you could look up some of his publications for suitable starting points.
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No, those data would not fall out of 'standard' QM/MM simulation, or even fully quantum MD simulations.
Both types routinely use the Born-Oppenheimer approximation, where nuclear and electronic motions are taken to be independent. The Further approximation of classical (non-quantum mechanical) motion of the nuclei is also typically introduced. This classical treatment of nuclear motion eliminates any notion of vibrational quantization that would be necessary for the simulations to naturally 'spin out' IR emission information.
Additional processing of the MD simulation results would be required to obtain such information, if it is even possible to do so.
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