The NO3- photodetachement spectra probing the lowest electronic states of the NO3 radical have been simulated from first principles using an artificial neuron network (ANN) approach to fit the potential energy surfaces. This provided the key to accurate modelling of the Jahn-Teller and pseudo Jahn-Teller effects of this nighttime oxidant. With a single adjustable parameter, the experimental data at 435 K and 10 K are reproduced remarkably well. The theoretical analysis facilitaites the interpretation of the observed spectra, unraveling some of the long-standing questions concerning the peculiar spectroscopy of NO3.
This publication (J. Chem. Phys. 154, 084302 (2021) doi:10.1063/5.0039503 - "special topics: Quantum Dynamics with ab Initio Potentials") is the latest in a long standing collaboration with Dr. Wolfgang Eisfeld.