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

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. Calculation...

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Published inPhysical chemistry chemical physics : PCCP Vol. 21; no. 36; pp. 20166 - 20176
Main Authors Ghosh, Sandip, Sharma, Rahul, Adhikari, Satrajit, Varandas, António J C
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 2019
Subjects
Mathematical analysis
Potential energy
Rate constants
Rotational states
Time dependence
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Summary: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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ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/c9cp03171e