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3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV
Sandip Ghosh1, Rahul Sharma, Satrajit Adhikari
1Department of Physical Chemistry, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata-700032, West Bengal, India. pcsa@iacs.res.in.
Abstract:
We perform quantum dynamics calculations for the reaction H + O2 → O + OH on the ground-state potential energy surfaces CHIPR [Varandas, J. Chem. Phys., 2013, 138, 134117] and DMBE IV [Pastrana et al., J. Phys. Chem. 1990, 94, 8073] using a three-dimensional time-dependent wave packet formalism based on hyperspherical coordinates. Initial rovibrational state [O2(v = 0-4, j = 1-5)] dependent reaction probabilities are calculated for the case J = 0. The J-shifting scheme is employed to estimate initial state selected integral cross-sections as well as thermal rate coefficients, which is verified using a realistic extrapolation scheme. The calculated total and state-to-state rate coefficients are compared with the findings of recent experimental studies and previous theoretical calculations.
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