VIBRATIONAL ANALYSIS AND CALCULATION OF FRANCK-CONDON FACTORS FOR THE VINOXY RADICAL X(2A') AND B(2A') STATES

Vibrational analysis and calculation of Franck-Condon factors (FCF) of the vinoxy radical were performed for the two electronic states in the title. Multiconfigurational self-consistent field (MCSCF) wave functions were used to calculate the optimized geometries and the energy gradients of both states. Vibrational analysis was carried out with the harmonic approximation, and FCFs were calculated taking into account the Duschinsky rotation. The features of the experimental absorption and laser-induced fluorescence (LIF) spectra were reproduced with the calculated FCFs. Previous analyses of the experimental spectra based on an oversimplified model were critically discussed. © 1990 American Institute of Physics.