Product lambda-doublet ratios as an imprint of chemical reaction mechanism

P. G. Jambrina, A. Zanchet, J. Aldegunde, M. Brouard and F. J. Aoiz ()
Additional contact information
P. G. Jambrina: Facultad de Ciencias Químicas, Universidad Complutense de Madrid
A. Zanchet: Facultad de Ciencias Químicas, Universidad Complutense de Madrid
J. Aldegunde: Facultad de Ciencias Químicas, Universidad de Salamanca
M. Brouard: Chemistry Research Laboratory, University of Oxford
F. J. Aoiz: Facultad de Ciencias Químicas, Universidad Complutense de Madrid

Nature Communications, 2016, vol. 7, issue 1, 1-8

Abstract: Abstract 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(2Π) product of the O(3P)+D2 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

Date: 2016
References: Add references at CitEc
Citations:

Downloads: (external link)
https://www.nature.com/articles/ncomms13439 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms13439

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms13439

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().