Journal of Physical Chemistry A, Vol.119, No.41, 10264-10271, 2015
Anharmonic Franck-Condon Factors for the (X)over-tilde(2)B(1) <-(X)over-tilde(1)A(1) Photoionization of Ketene
The (X) over tilde B-2(1) <- (X) over tilde (1)A(1) 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.