Please use this identifier to cite or link to this item: https://doi.org/10.1021/jp034471u
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dc.titleTime-dependent wave packet study of the O + O2 (v = 0, j = 0) exchange reaction
dc.contributor.authorYeh, K.-L.
dc.contributor.authorXie, D.
dc.contributor.authorZhang, D.H.
dc.contributor.authorLee, S.-Y.
dc.contributor.authorSchinke, R.
dc.date.accessioned2014-10-16T08:46:24Z
dc.date.available2014-10-16T08:46:24Z
dc.date.issued2003-09-18
dc.identifier.citationYeh, 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. https://doi.org/10.1021/jp034471u
dc.identifier.issn10895639
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95319
dc.description.abstractTime-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.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1021/jp034471u
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.contributor.departmentCOMPUTATIONAL SCIENCE
dc.description.doi10.1021/jp034471u
dc.description.sourcetitleJournal of Physical Chemistry A
dc.description.volume107
dc.description.issue37
dc.description.page7215-7219
dc.description.codenJPCAF
dc.identifier.isiut000185344800022
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