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Title: Time-dependent wave packet study of the O + O2 (v = 0, j = 0) exchange reaction
Authors: Yeh, K.-L.
Xie, D. 
Zhang, D.H. 
Lee, S.-Y. 
Schinke, R.
Issue Date: 18-Sep-2003
Citation: Yeh, K.-L., Xie, D., Zhang, D.H., Lee, S.-Y., Schinke, R. (2003-09-18). Time-dependent wave packet study of the O + O2 (v = 0, j = 0) exchange reaction. Journal of Physical Chemistry A 107 (37) : 7215-7219. ScholarBank@NUS Repository.
Abstract: Time-dependent wave packet calculations were carried out to study the O + O2 (v = 0, j = 0) exchange reaction on the Siebert-Schinke-Bitterova potential energy surface. Because of the presence of a deep well supporting quasistable ozone complexes, it is found that one needs to propagate wave packets up to 20 ps of time to fully converge the pronounced resonance structures in the total reaction probabilities. We calculated the total reaction probability for total angular momentum J = 0 for collision energies up to 0.6 eV, and the integral cross section for collision energies up to 0.4 eV under the centrifugal-sudden approximation. To assess the accuracy of the CS approximation for the reaction, we calculated fully converged cross sections up to a collision energy of 0.04 eV. It is found that (a) both fully converged and centrifugal-sudden cross sections are full of a resonance structure, although not as pronounced as for the J = 0 reaction probability, and (b) the centrifugal-sudden approximation can only be used to accurately calculate the thermal rate constant for the reaction, but not the integral cross section.
Source Title: Journal of Physical Chemistry A
ISSN: 10895639
DOI: 10.1021/jp034471u
Appears in Collections:Staff Publications

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