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Communication: theoretical prediction of the importance of the 3B2 state in the dynamics of sulfur dioxide

Even though the sulfur dioxide molecule has been extensively studied over the last decades, its photo-excitation dynamics is still unclear, due to its complexity, combining conical intersections, and spin-orbit coupling between a manifold of states. We present a comprehensive ab initio study of the...

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Bibliographic Details
Main Authors: Lévêque, Camille (Author) , Taïeb, Richard (Author) , Köppel, Horst (Author)
Format: Article (Journal)
Language:English
Published: 05 March 2014
In: The journal of chemical physics
Year: 2014, Volume: 140, Issue: 9
ISSN:1089-7690
DOI:10.1063/1.4867252
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/1.4867252
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/1.4867252
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Author Notes:Camille Lévêque, Richard Taïeb, and Horst Köppel
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Summary:Even though the sulfur dioxide molecule has been extensively studied over the last decades, its photo-excitation dynamics is still unclear, due to its complexity, combining conical intersections, and spin-orbit coupling between a manifold of states. We present a comprehensive ab initio study of the intersystem crossing of the molecule in the low energy domain, based on a wave-packet propagation on the manifold of the lowest singlet and triplet states. Furthermore, spin-orbit couplings are evaluated on a geometry-dependent grid, and diabatized along with the different conical intersections. Our results show for the first time the primordial role of the triplet 3B2 state and furthermore predict novel interference patterns due to the different intersystem crossing channels induced by the spin-orbit couplings and the shapes of the different potential energy surfaces. These give new insight into the coupled singlet-triplet dynamics of SO2.
Item Description:Im Titel ist die 3 hochgestellt und die 2 tiefgestellt
Gesehen am 06.08.2020
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/1.4867252

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