Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O(<sup>3</sup>P) + 1,3-butadiene-Reference-Cited by-同舟云学术

Crossed-beam and theoretical studies of multichannel nonadiabatic reactions: branching fractions and role of intersystem crossing for O(³P) + 1,3-butadiene

Published:2022 Issue: Volume:238 Page:161-182
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Cavallotti C.¹^ORCID,Della Libera A.¹,Zhou C.-W.²³^ORCID,Recio P.⁴^ORCID,Caracciolo A.⁴^ORCID,Balucani N.⁴^ORCID,Casavecchia P.⁴^ORCID

Affiliation:

1. Dipartimento di Chimica, Materiali e Ingegneria Chimica “Giulio Natta”, Politecnico di Milano, 20131 Milano, Italy

2. School of Energy and Power Engineering, Beihang University, Beijing, 100191, PR China

3. Combustion Chemistry Centre, School of Chemistry, Ryan Institute, National University of Ireland, Galway, H91 TK33, Ireland

4. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, 06123 Perugia, Italy

Abstract

The O(3P) + 1,3 C4H6 reaction is studied through non adiabatic AITSTME simulations and CMB experiments. The main reaction channels are HCO + C3H5, CO + C3H6, H2CO + C3H4, and H + C4H5O. Temperature dependent rates are then theoretically determined.

Funder

Ministero dell'Università e della Ricerca

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/FD/D2FD00037G

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