Exact three-dimensional quantum mechanical calculation of ozone photodissociation in the Hartley band

Abstract

Exact three-dimensional time-dependent wave packet calculation for ozone photodissociation in the Hartley band has been carried out for total angular momentum J=0. Fully converged absorption spectrum, autocorrelation function, and O2(a 1Δg) photofragment rovibrational state distributions over wide range of wavelengths are obtained using the Sheppard–Walker potential energy surface (PES). Excellent agreements as well as some deviations have been found in comparison to the various experimental results. From these successes and failings, the ways for further improving the PES have been suggested, and the dynamics has been discussed in some detail in conjunction with time-dependent pictures of the wave packet.