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http://hdl.handle.net/2445/164322
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DC Field | Value | Language |
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dc.contributor.author | Gamallo Belmonte, Pablo | - |
dc.contributor.author | González Pérez, Miguel | - |
dc.contributor.author | Sayós Ortega, Ramón | - |
dc.contributor.author | Petrongolo, Carlo | - |
dc.date.accessioned | 2020-06-04T13:48:30Z | - |
dc.date.available | 2020-06-04T13:48:30Z | - |
dc.date.issued | 2003 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/2445/164322 | - |
dc.description.abstract | We present the quantum dynamics of the title reaction using the Gray-Balint-Kurti wave-packet (WP) method, several NO vibro-rotational levels, product coordinates, and an asymptotic analysis. We calculate accurate reaction probabilities at J=0, estimate those at J>0 via a capture model, and discuss the reaction mechanism analyzing the WP time evolution. We also obtain cross sections and rate constants. The potential is barrier-less and thus both probabilities and cross sections do not have a collision-energy (Ecol) threshold. The probabilities present many sharp resonances, due to the Ecol redistribution on the NNO-internal and N2-product degrees of freedom. The reaction is stereo-specific and occurs via a bent abstraction mechanism. The cross sections decrease with Ecol, in agreement with the expected behavior for threshold-less reactions. The present values of rate constant support previous and less accurate calculations, and are in excellent agreement with laboratory experimental data. This confirms the accuracy of the present 1 3A' PES. | - |
dc.format.extent | 7 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1063/1.1606672 | - |
dc.relation.ispartof | Journal of Chemical Physics, 2003, vol. 119, num. 14, p. 7156-7162 | - |
dc.relation.uri | https://doi.org/10.1063/1.1606672 | - |
dc.rights | (c) American Institute of Physics , 2003 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Reaccions químiques | - |
dc.subject.classification | Mecànica ondulatòria | - |
dc.subject.classification | Pertorbació (Dinàmica quàntica) | - |
dc.subject.other | Chemical reactions | - |
dc.subject.other | Wave mechanics | - |
dc.subject.other | Perturbation (Quantum dynamics) | - |
dc.title | Quantum wave packet dynamics of the 13A'' N(4S) + NO(X2Π) → N2(X1Σg+)+ O(3P) reaction | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 521799 | - |
dc.date.updated | 2020-06-04T13:48:30Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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521799.pdf | 243.18 kB | Adobe PDF | View/Open |
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