title: Simulation of photoelectron spectra with anharmonicity fully included: Application to the X 2A2<--X 1A1 band of furan.
abstract: Using a new unconventional procedure for calculating Franck-Condon factors with anharmonicity fully included the X 2A2<--X 1A1 band in the photoelectron spectrum of furan (and deuterated furan) was simulated at the second-order perturbation theory level. All 21 vibrational modes were considered but, in the end, only 4 are required to accurately reproduce the spectrum. Except for our own recent work on ethylene such calculations have been previously limited to tri- or tetraatomic molecules. Most of the effect of anharmonicity is accounted for in first order, although second-order corrections to the vibrational frequencies are important. Based on these simulations we were able to improve upon and extend previous assignments as well as suggest further measurements.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, USA.
authors.forename: Sean
authors.initials: S
authors.lastname: Bonness
authors.forename: Bernard
authors.initials: B
authors.lastname: Kirtman
authors.forename: Miquel
authors.initials: M
authors.lastname: Huix
authors.forename: Angel J
authors.initials: AJ
authors.lastname: Sanchez
authors.forename: Josep M
authors.initials: JM
authors.lastname: Luis