Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2
Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2
New ab initio surface hopping simulations of the excited state dynamics of CS2 including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment. The calculations highlight the importance of the triplet states even in the very early time dynamics of the dissociation process and allow us to unravel the signatures in the experimental spectrum, linking the observed changes to both electronic and nuclear degrees of freedom within the molecule.
Bellshaw, Darren
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Horke, Daniel A.
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Smith, Adam D.
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Watts, Hannah M.
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Jager, Edward
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Springate, Emma
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Alexander, Oliver
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Cacho, Cephise
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Chapman, Richard T.
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Kirrander, Adam
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Minns, Russell S.
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Bellshaw, Darren
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Horke, Daniel A.
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Smith, Adam D.
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Watts, Hannah M.
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Jager, Edward
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Springate, Emma
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Alexander, Oliver
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Cacho, Cephise
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Chapman, Richard T.
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Kirrander, Adam
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Minns, Russell S.
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Bellshaw, Darren, Horke, Daniel A., Smith, Adam D., Watts, Hannah M., Jager, Edward, Springate, Emma, Alexander, Oliver, Cacho, Cephise, Chapman, Richard T., Kirrander, Adam and Minns, Russell S.
(2017)
Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2.
Chemical Physics Letters.
(doi:10.1016/j.cplett.2017.02.058).
Abstract
New ab initio surface hopping simulations of the excited state dynamics of CS2 including spin-orbit coupling are compared to new experimental measurements using a multiphoton ionisation probe in a photoelectron spectroscopy experiment. The calculations highlight the importance of the triplet states even in the very early time dynamics of the dissociation process and allow us to unravel the signatures in the experimental spectrum, linking the observed changes to both electronic and nuclear degrees of freedom within the molecule.
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Accepted/In Press date: 15 February 2017
e-pub ahead of print date: 17 February 2017
Organisations:
Chemistry, Computational Systems Chemistry
Identifiers
Local EPrints ID: 409782
URI: http://eprints.soton.ac.uk/id/eprint/409782
ISSN: 0009-2614
PURE UUID: 4b08bf33-1fbf-46bb-b3af-c1e374add6f3
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Date deposited: 01 Jun 2017 04:07
Last modified: 16 Mar 2024 05:21
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Contributors
Author:
Darren Bellshaw
Author:
Daniel A. Horke
Author:
Adam D. Smith
Author:
Hannah M. Watts
Author:
Edward Jager
Author:
Emma Springate
Author:
Oliver Alexander
Author:
Cephise Cacho
Author:
Richard T. Chapman
Author:
Adam Kirrander
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