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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
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.
0009-2614
Bellshaw, Darren
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Horke, Daniel A.
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Smith, Adam D.
2350ee11-6e33-473f-8138-82e5459dba9c
Watts, Hannah M.
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Jager, Edward
a1d3594d-6c7b-4b1d-9575-130fc7406670
Springate, Emma
8135f8ae-8d23-45d1-81f6-5bb6d901e304
Alexander, Oliver
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Cacho, Cephise
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Chapman, Richard T.
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Kirrander, Adam
248a0340-7fe9-4a0b-8615-6033d612964c
Minns, Russell S.
85280db4-c5a6-4a4c-82fe-75693c6a6045
Bellshaw, Darren
740855e4-7392-4c7a-8b68-a05bb0d48b99
Horke, Daniel A.
d88a683b-ab8b-43c8-a09e-48ed9304d080
Smith, Adam D.
2350ee11-6e33-473f-8138-82e5459dba9c
Watts, Hannah M.
fac4dfc7-37ca-4ea7-93c1-33d0f774292f
Jager, Edward
a1d3594d-6c7b-4b1d-9575-130fc7406670
Springate, Emma
8135f8ae-8d23-45d1-81f6-5bb6d901e304
Alexander, Oliver
eefa2701-8d3a-42cc-bf14-74a3e8b3622a
Cacho, Cephise
6104eeeb-9ac7-48a4-a03d-ec90b38f575a
Chapman, Richard T.
e74a000f-babe-4fd8-ad9e-64f2ec405724
Kirrander, Adam
248a0340-7fe9-4a0b-8615-6033d612964c
Minns, Russell S.
85280db4-c5a6-4a4c-82fe-75693c6a6045

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).

Record type: Article

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: https://eprints.soton.ac.uk/id/eprint/409782
ISSN: 0009-2614
PURE UUID: 4b08bf33-1fbf-46bb-b3af-c1e374add6f3
ORCID for Russell S. Minns: ORCID iD orcid.org/0000-0001-6775-2977

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Date deposited: 01 Jun 2017 04:07
Last modified: 20 Jul 2019 05:07

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