2024-03-29T09:21:35Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2086972020-12-13T00:06:49Zcom_10261_135com_10261_4col_10261_388
2020-04-22T16:41:36Z
urn:hdl:10261/208697
Unexpected dynamical effects change the lambda-doublet propensity in the tunneling region for the O(3P) + H2 reaction
Jambrina, P.G.
Zanchet, Alexandre
Menéndez, M.
Herrero, Víctor J.
Aoiz, F. Javier
Ministerio de Economía y Competitividad (España)
Fundación Salamanca Ciudad de Cultura y Saberes
Ministerio de Ciencia, Innovación y Universidades (España)
8 pags. 6 figs.,
One of the most relevant features of the O(P) + H reaction is that it occurs on two different potential energy surfaces (PESs) of symmetries A′ and A′′ that correlate reactants and products. The respective saddle points, which correspond to a collinear arrangement, are the same for both PESs, whilst the barrier height rises more abruptly on the A′ PES than on the A′′ PES. Accordingly, the reactivity on the A′′ PES should be always higher than on the A′ PES. In this work, we present accurate quantum-scattering calculations showing that this is not always the case for rotationless reactants, where dynamical factors near the reaction threshold cause the A′ PES to dominate at energies around the barrier. Further calculation of cross sections and Λ-doublet populations has allowed us to establish how the reaction mechanism changes from the deep tunneling regime to hyperthermal energies.
2020-04-22T16:41:36Z
2020-04-22T16:41:36Z
2019-10-17
2020-04-22T16:41:37Z
artículo
Physical Chemistry Chemical Physics 21: 25389-25396 (2019)
http://hdl.handle.net/10261/208697
10.1039/c9cp04690a
http://dx.doi.org/10.13039/501100003329
Postprint
http://dx.doi.org/10.1039/c9cp04690a
Sí
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-65033-P
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-096444-B-100
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77726-C3-1-P
openAccess
Royal Society of Chemistry (UK)