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Quantum resonance dynamics for the I+HI reaction in three dimensions: An adiabatic treatment using Jacobi coordinates

1991; American Institute of Physics; Volume: 95; Issue: 10 Linguagem: Inglês

10.1063/1.461402

1520-9032

Beverly B. Grayce, Rex T. Skodje,

Quantum chaos and dynamical systems

The quantum mechanical resonance states for the I+HI chemical reaction on the Manz–Römelt LEPS (London–Erying–Polanyi–Sato) surface ‘‘A’’ are calculated in three dimensions for the case of total angular momentum equal to zero. The problem is simplified to a two degree of freedom system through the adiabatic elimination of the fastest time scale motion. The adiabatic reduction is carried out in Jacobi coordinates, which allows the correct identification of the fast motion in all dynamically relevant regions. The resonance energies and wave functions are obtained using a stabilization technique on the adiabatically reduced system. A total of 68 resonance states were located for the J=0 dynamics. A number of bend excited resonances that have not been previous calculated are identified. Some considerations from classical mechanics are shown to be useful in understanding the quantum dynamics.