title: Anharmonic Franck-Condon Factors for the X̃(2)B1 ← X̃(1)A1 Photoionization of Ketene.
abstract: The X̃(2)B1 ← X̃(1)A1 photoelectron spectra of ketene and its doubly deuterated isotopologue have been computed from correlated vibrational wave functions as determined from vibrational configuration interaction theory relying on multidimensional Born-Oppenheimer potential energy surfaces being obtained from explicitly correlated coupled-cluster calculations. Duschinsky effects were accounted for in all cases. Excellent agreement with available experimental data was achieved.
authors.affiliation: University of Stuttgart , Institute for Theoretical Chemistry, Pfaffenwaldring 55, 70569 Stuttgart, Germany.
authors.forename: Guntram
authors.initials: G
authors.lastname: Rauhut