Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects

A theoretical method to calculate multidimensional Franck-Condon (FC) factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HOO- and DOO- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X-2 A" state of HOO/DOO and X-1 A' state of HOO-/DOO-. In addition, the equilibrium geometry parameter, R(OO) = 0.1493 +/- 0.0005 nm, of the X-1 A' state of HOO-/DOO- are derived by employing an iterative Franck-Condon analysis (IFCA) procedure in the spectral simulation. (C) 2004 Elsevier B.V. All rights reserved