Generation of excited state potentials from photofragment spectral lines: Fano profiles in FNO

We develop a procedure to determine excited states potentials from photofragmentation data using adiabatic energy curves. The adiabatic curves, obtained from empirically derived diabatic channel potentials, are inverted to yield a polyatomic potential energy surface which is expressed as a piecewise collection of diatomic cuts. The procedure is applied to obtaining a two-dimensional potential of the FNO molecule in the S1 excited state. The potential is more successful than available ab initio surfaces in reproducing the observed asymmetric (Fano) line shapes of the FNO S1←S0 state-specific photofragment yield spectra.