Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

Literature Information

Publication Date 2019-08-20
DOI 10.1039/C9CP03171E
Impact Factor 3.676
Authors

Sandip Ghosh, Rahul Sharma, Satrajit Adhikari


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Abstract

Quantum dynamics of the H + O2→ O + OH reaction has been extensively studied on the adiabatic ground state of CHIPR [A. J. C. Varandas, J. Chem. Phys., 2013, 138, 134117] potential energy surfaces by employing a coupled 3D time-dependent wavepacket approach in hyperspherical coordinates. Calculations have been performed for all non-zero J values for various initial rotational states of the diatom [O2(v = 0, j = 1–5)]. State-to-state and total integral cross sections are calculated using fully converged reaction probabilities, where initial state selected and Boltzmann averaged thermal rate constants are also subsequently calculated. Moreover, a comparison of various reaction attributes obtained by using the fully close coupled approach with the ones obtained from the J-shifting approximation and extrapolation scheme is presented along with other theoretical results and experimental observations.

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