2024-03-29T14:06:17Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1456912021-12-28T15:50:29Zcom_10261_14181com_10261_4col_10261_14182
DIGITAL.CSIC
author
Jambrina, P.G.
author
Zanchet, Alexandre
author
Aldegunde, J.
author
Brouard, M.
author
Aoiz, F. Javier
funder
Ministerio de Economía y Competitividad (España)
funder
Engineering and Physical Sciences Research Council (UK)
funder
European Research Council
funder
European Commission
2017-02-24T10:25:25Z
2017-02-24T10:25:25Z
2016-11-11
Nature Communications 7: 13439 (2016)
http://hdl.handle.net/10261/145691
10.1038/ncomms13439
http://dx.doi.org/10.13039/501100003329http://dx.doi.org/10.13039/501100000266http://dx.doi.org/10.13039/501100000781http://dx.doi.org/10.13039/501100000780
27834381
In the last decade, the development of theoretical methods has allowed chemists to reproduce and explain almost all of the experimental data associated with elementary atom plus diatom collisions. However, there are still a few examples where theory cannot account yet for experimental results. This is the case for the preferential population of one of the Λ-doublet states produced by chemical reactions. In particular, recent measurements of the OD( Π) product of the O(P)+D reaction have shown a clear preference for the Π (A′) Λ-doublet states, in apparent contradiction with ab initio calculations, which predict a larger reactivity on the A″ potential energy surface. Here we present a method to calculate the Λ-doublet ratio when concurrent potential energy surfaces participate in the reaction. It accounts for the experimental Λ-doublet populations via explicit consideration of the stereodynamics of the process. Furthermore, our results demonstrate that the propensity of the π (A′) state is a consequence of the different mechanisms of the reaction on the two concurrent potential energy surfaces.
eng
openAccess
Product lambda-doublet ratios as an imprint of chemical reaction mechanism
artículo
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URL
https://digital.csic.es/bitstream/10261/145691/1/Product.pdf
File
MD5
de0032117bbfacdebf06ff132d7037e4
1039505
application/pdf
Product.pdf