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arXiv · 1712.05634

Ab-Initio Surface Hopping and Multiphoton Ionisation Study of the Photodissociation Dynamics of CS$_2$

Darren Bellshaw·Daniel A. Horke·Adam D. Smith·Hannah M. Watts·Edward Jager·Emma Springate·Oliver Alexander·Cephise Cacho·Richard T. Chapman·Adam Kirrander·Russell S. Minns
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Abstract

New ab-initio surface hopping simulations of the excited state dynamics of CS$_2$ 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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Darren Bellshaw, Daniel A. Horke, Adam D. Smith, Hannah M. Watts, Edward Jager, Emma Springate, Oliver Alexander, Cephise Cacho, Richard T. Chapman, Adam Kirrander, Russell S. Minns. 2017-12-15. Ab-Initio Surface Hopping and Multiphoton Ionisation Study of the Photodissociation Dynamics of CS$_2$. https://doi.org/10.1016/j.cplett.2017.02.058

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