Source:http://linkedlifedata.com/resource/pubmed/id/20707527
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
5
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| pubmed:dateCreated |
2010-8-16
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| pubmed:abstractText |
The authors report a detailed quantum mechanical study of the state-to-state dynamics of the O+OH(v(i)=0, j(i)=0)-->H+O(2)(v(f),j(f)) reaction on an accurate HO(2)(X(2)A") potential energy surface. The scattering dynamics was treated using a reactant coordinate based Chebyshev real wavepacket method with full Coriolis coupling. A total of 84 partial waves were calculated in order to achieve convergence up to the collision energy of 0.17 eV. The differential cross section is near forward-backward symmetric, consistent with the complex-forming mechanism. The O(2) product was found to have a monotonically decaying vibrational distribution and highly excited and inverted rotational distributions, also consistent with the formation of the HO(2) intermediate. These quantum mechanical results were compared with those obtained in earlier quasiclassical trajectory and statistical studies and it is shown that the statistical theory gives a reasonably good description of the product state distributions despite its inability to predict the total reaction cross section.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Aug
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| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
7
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| pubmed:volume |
133
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
054302
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| pubmed:year |
2010
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| pubmed:articleTitle |
State-to-state quantum dynamics of the O(3P)+OH(2Pi)-->H(2S)+O2(3Sigma(g)-) reaction.
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| pubmed:affiliation |
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
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| pubmed:publicationType |
Journal Article
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