Converged quantum calculations of HO2 bound states and resonances for J=6 and 10.
Bound and resonance states of HO(2) are calculated quantum mechanically using both the Lanczos homogeneous filter diagonalization method and the real Chebyshev filter diagonalization method for nonzero total angular momentum J=6 and 10, using a parallel computing strategy. For bound states, agreement between the two methods is quite satisfactory; for resonances, while the energies are in good agreement, the widths are in general agreement. The quantum nonzero-J specific unimolecular dissociation rates for HO(2) are also calculated.
Centre for Computational Molecular Science, Chemistry Building 68, The University of Queensland, Qld 4072, Brisbane, Australia.
Hong
H
Zhang
Sean C
SC
Smith