VADIM MOZHAYSKIY AND ANNA KRYLOV, Department of Chemistry, University of Southern California, Los Angeles, CA 90007.
Franck-Condon factors for photoelectron spectra can be computed from: (1)~the overlap between initial and target vibrational wave functions; and (2)~Fourier transform of a wave packet time autocorrelation function. These techniques were implemented in the new spectra modeling software using harmonic well approximation and full quantum mechanical treatment. The photoelectron spectrum of N3 was modeled using ab-initio potential energy surfaces of the cation electronic states. Anharmonic effects are discussed.