First Principles Quantum Dynamical Investigation Provides Evidence for the Role of Polycyclic Aromatic Hydrocarbon Radical Cations in Interstellar Physics

Physics

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Atomic And Molecular Data, Spectra, And Spectral Parameters, Calculations And Mathematical Techniques In Atomic And Molecular Physics

Scientific paper

Inspired by the recent astronomical discovery of new diffused interstellar bands (DIBs) assigned to the electronic transitions in the naphthalene radical cation based on complementary laboratory measurements, we attempt here an ab initio quantum dynamical study to validate this assignment. In addition, the existence and mechanistic details of nonradiative deactivation of electronically excited polycyclic aromatic hydrocarbon (PAH) radical cations in the interstellar medium and their identity as carriers of DIBs are established here focusing on the prototypical naphthalene and anthracene radical cations of the PAH family.

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