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  • Title: Quantum mechanical calculation of energy dependence of OCl/OH product branching ratio and product quantum state distributions for the O(1D) + HCl reaction on all three contributing electronic state potential energy surfaces.
    Author: Yang H, Han KL, Nanbu S, Nakamura H, Balint-Kurti GG, Zhang H, Smith SC, Hankel M.
    Journal: J Phys Chem A; 2008 Aug 28; 112(34):7947-60. PubMed ID: 18683915.
    Abstract:
    OCl/OH product branching ratios are calculated as a function of total energy for the O( (1) D) + HCl reaction using quantum wavepacket methods. The calculations take account of reaction on all the three electronic state potential energy surfaces which correlate with both reactants and products. Our results show that reaction on the excited electronic state surfaces has a large effect on the branching ratio at higher energies and that these surfaces must therefore be fully taken into account. The calculations use the potential energy surfaces of Nanbu and co-workers. Product vibrational and rotational quantum state distributions are also calculated as a function of energy for both product channels. Inclusion of the excited electronic state potential energy surfaces improves the agreement of the predicted product vibrational quantum state distributions with experiment for the OH product channel. For OCl agreement between theory and experiment is retained for the vibrational quantum state distributions when the excited electronic state potential energy surfaces are included in the analysis. For the rotational state distributions good agreement between theory and experiment is maintained for energies at which experimental results are available. At higher energies, above 0.7 eV of total energy, the OCl rotational state distributions predicted using all three electronic state potential energy surfaces shift to markedly smaller rotational quantum numbers.
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