Calculation of resonance states of non-rotating HOCl using an accurate abinitio potential

Abstract

Complex L² calculations for selected resonance states of non-rotating HOCl are reported using a recently developed, accurate abinitio potential energy surface [S. Skokov, J. M. Bowman and K. A. Peterson, J. Chem. Phys., 1998, 109, 2662]. The calculations are carried out for energies up to 10 kcal mol^-1 above the dissociation limit with a truncation/recoupling method and a Chebyshev propagation/filter diagonalization. Final rotational states distribution of the OH fragment are also reported for two contrasting resonances, using the truncation/recoupling method.