A GENETIC ALGORITHM APPROACH TO FITTING POLYATOMIC SPECTRA VIA GEOMETRY SHIFTS

Discrepancies between experimental and theoretical fluorescence/absorp tion spectra are minimized using a genetic algorithm to shift the calc ulated excited electronic surface position, The method depends on the extreme sensitivity of polyatomic Franck-Condon factors to the geometr ical shift that molecules undergo upon electronic excitation and on th e power of genetic algorithms to rapidly locate the required origin sh ift. Examples of harmonic alkylbenzene Franck-Condon spectra are used to illustrate the method.