Quantum-mechanical calculations of the dissociation of H3 Rydberg states

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Abstract
We present three‐dimensional, time‐dependent quantum‐mechanical calculations of the dynamics of the dissociation of H3 Rydberg states at total energies up to 6 eV. The method used in this work employs a Chebychev propagator in time, and computes the kinetic‐energy operators in the discrete variable representation. We calculate the total dissociation cross section, as well as partial vibrational and rotational cross sections, and compare our results to previous two‐dimensional calculations and to experiment. The results display clear three‐dimensional effects, and indicate the importance of including both sheets of the H3 ground potential‐energy surface in the dynamics.