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3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

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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.

Graphical abstract: 3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

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Publication details

The article was received on 13 Sep 2017, accepted on 28 Nov 2017 and first published on 28 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06254K
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

    S. Ghosh, R. Sharma, S. Adhikari and A. J. C. Varandas, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP06254K

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