An ab initio study of the photodissociation of CH2I and CH2I

Photodissociation of the CH2I radical and the CH2I+ cation is studied by means of high-level ab initio calculations, including spin–orbit effects. Potential-energy curves (PEC) along the dissociating bond distances involved in some fragmentation pathways of these species are computed for the ground...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2023-08, Vol.25 (30), p.20365-20372
Main Authors: Bouallagui, A, Zanchet, A, Bañares, L, García-Vela, A
Format: Article
Language:English
Subjects:
Atmospheric chemistry
Cations
Chemical reactions
Couplings
Electron states
Fragmentation
Internal conversion
Photodissociation
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Summary:Photodissociation of the CH2I radical and the CH2I+ cation is studied by means of high-level ab initio calculations, including spin–orbit effects. Potential-energy curves (PEC) along the dissociating bond distances involved in some fragmentation pathways of these species are computed for the ground and several excited electronic states. Based on the PECs obtained, the possible photodissociation mechanisms are analyzed and suggested. Significant differences are found between the fragmentation dynamics of the neutral radical and that of the cation. While a relatively simple dissociation dynamics is predicted for CH2I, more complex fragmentation mechanisms involving internal conversion and couplings between different excited electronic states are expected for CH2I+. The species studied here are relevant to atmospheric chemistry, and the present work can help to understand better how their photodissociation may affect chemical processes in the atmosphere.
ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp01460f