3D wavepacket calculations of ozone photodissociation in the Hartley band: convergence of the autocorrelation function

Abstract

3D wavepacket calculations on the O 3 molecule have been performed for a total angular momentum equal to zero. The split operator propagator and the fast Fourier transform method in hyperspherical coordinates are used in order to follow the quantum dynamics of photodissociation. The absorption spectrum for the transition from the ground X 1 A 1 to the excited D 1 B 2 state is obtained and compared with results from previous calculations. The effect of the finite lifetime of the excited state has been studied, in order to explain the disagreement between the theoretical calculations and experimental data.