Work

Singlet and Triplet Electronic States Involved in the Reactions CO2 + O → CO3 → CO + O2

Year: 2025

Type: article

Abstract: The singlet and triplet electronic states of the CO 3 complex are studied with the best available variational quantum chemical methods, CASSCF and MRCI, using a flexible basis set without imposing any symmetry restriction. A large domain of the potential energy surfaces correlated with the lowest four reactant states of CO 2 + O is explored. Several pathways leading to two different types of isomers (star-shaped and chain-shaped) are found for both singlet and triplet spin states, and their spectroscopic properties are characterized. Among these pathways, three reaction pathways on high-lying singlet potential energy surfaces leading to the CO + O 2 dissociation channel are reported for the first time, as well as four intersystem crossing points between the triplet and singlet surfaces. Change in electronic properties along different reaction paths is analyzed in detail.

Source: The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.4c08109

Authors: Michiko Ahn Furudate, Denis Hagebaum-Reignier, Gwang-Hi Jeung

Institutions: Chungnam National University, Centre National de la Recherche Scientifique, Aix-Marseille Université, Centrale Méditerranée, Institut des Sciences Moléculaires de Marseille

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Ministry of Education, National Research Foundation of Korea

Award: G7102574841