Hyperspherical formulation of the photodissociation of ozone

Publisher Website
Google Scholar
Abstract
In a preceding paper [J. Chem. Phys. 9 2, 247 (1990)], we reported a preliminary three‐dimensional quantum calculation of the dissociation of the ozone molecule in the Hartley band. We present here a fully converged calculation of the autocorrelation function on the excited 1 B 2potential energy surface of Sheppard and Walker. The study has been reformulated in terms of hyperspherical coordinates, in order to make use of the permutation‐inversion symmetry of the ozone molecule. The wave‐function has been discretized on a three‐dimensional hyperspherical grid. The autocorrelation function 〈φ0‖φ t 〉 has been computed within the time formulation, by means of the Lanczos algorithm. A calculation performed for the total angular momentum value J=0 shows a good agreement with the experimental results of Johnson and Kinsey, except for the overall intensity of the recurrence peaks. The calculated photodissociation spectrum reproduces the same oscillation pattern as observed experimentally.