LeHavreV1, France, Analysis, bibRecord, 000687

Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies.

Identifieur interne : 000687 ( France/Analysis ); précédent : 000686; suivant : 000688

Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies.

Auteurs : François Lique [France] ; Guoliang Li ; Hans-Joachim Werner ; Millard H. Alexander

Source :

The Journal of chemical physics [ 1089-7690 ] ; 2011.

RBID : pubmed:21702542

Abstract

Quantum reactive scattering calculations on accurate potential energy surfaces predict that at energies below ∼5 meV, the reaction of F atoms with H(2) is dominated by the Born-Oppenheimer (BO) forbidden reaction of the spin-orbit excited F((2)P(1∕2)) atom. This non-BO dominance is amplified by low-energy resonances corresponding to quasi-bound states of the HF(v = 3, j = 3) + H product channel. Neglect of non-adiabatic coupling between the electronic states of the F atom leads to a qualitatively incorrect picture of the reaction dynamics at low energy.

DOI: 10.1063/1.3603453
PubMed: 21702542

Affiliations:

France

Links to Exploration step

pubmed:21702542

Le document en format XML

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<author><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name>
<affiliation wicri:level="1"><nlm:affiliation>LOMC - Université du Havre, 25 Rue Philippe Lebon, BP 540 - 76 058 Le Havre Cedex, France. francois.lique@univ-lehavre.fr</nlm:affiliation>
<country xml:lang="fr">France</country>
<wicri:regionArea>LOMC - Université du Havre, 25 Rue Philippe Lebon, BP 540 - 76 058 Le Havre Cedex</wicri:regionArea>
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<author><name sortKey="Li, Guoliang" sort="Li, Guoliang" uniqKey="Li G" first="Guoliang" last="Li">Guoliang Li</name>
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<author><name sortKey="Werner, Hans Joachim" sort="Werner, Hans Joachim" uniqKey="Werner H" first="Hans-Joachim" last="Werner">Hans-Joachim Werner</name>
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<author><name sortKey="Alexander, Millard H" sort="Alexander, Millard H" uniqKey="Alexander M" first="Millard H" last="Alexander">Millard H. Alexander</name>
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<front><div type="abstract" xml:lang="en">Quantum reactive scattering calculations on accurate potential energy surfaces predict that at energies below ∼5 meV, the reaction of F atoms with H(2) is dominated by the Born-Oppenheimer (BO) forbidden reaction of the spin-orbit excited F((2)P(1∕2)) atom. This non-BO dominance is amplified by low-energy resonances corresponding to quasi-bound states of the HF(v = 3, j = 3) + H product channel. Neglect of non-adiabatic coupling between the electronic states of the F atom leads to a qualitatively incorrect picture of the reaction dynamics at low energy.</div>
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<name sortKey="Werner, Hans Joachim" sort="Werner, Hans Joachim" uniqKey="Werner H" first="Hans-Joachim" last="Werner">Hans-Joachim Werner</name>
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Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies.

Communication: non-adiabatic coupling and resonances in the F + H2 reaction at low energies.

Source :

Abstract

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Le document en format XML

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