The triplet and singlet potential energy surfaces of the O(3P) + 1,2-butadiene reaction have been investigated by electronic structure calculations at the coupled-cluster (CCSD(T)(aug-cc-pVTZ) level. We focused our attention, in particular, on the different sites of attack of atomic oxygen to 1, 2-butadiene. The results for minima, transition states and reaction channel energetics are compared with the results of previous CCSD(T)(aug-cc-pVTZ)-CBS and CASPT2 calculations to explore the adequacy of simpler computational schemes for discussing the reaction dynamics, in particular the product branching fractions derived from crossed molecular beam experiments.

Theoretical study of the reaction O(3P) + 1,2-butadiene

Vanuzzo G.
;
Giustini A.;Rosi M.;Casavecchia P.;Balucani N.
2022

Abstract

The triplet and singlet potential energy surfaces of the O(3P) + 1,2-butadiene reaction have been investigated by electronic structure calculations at the coupled-cluster (CCSD(T)(aug-cc-pVTZ) level. We focused our attention, in particular, on the different sites of attack of atomic oxygen to 1, 2-butadiene. The results for minima, transition states and reaction channel energetics are compared with the results of previous CCSD(T)(aug-cc-pVTZ)-CBS and CASPT2 calculations to explore the adequacy of simpler computational schemes for discussing the reaction dynamics, in particular the product branching fractions derived from crossed molecular beam experiments.
2022
978-3-031-10591-3
978-3-031-10592-0
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1532398
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