Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene

Journal of Physics B: Atomic Molecular and Optical Physics 47, 124018 (2014)

Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene

A. Crawford-Uranga, U. De Giovannini, D. J. Mowbray, S. Kurth, A. Rubio

Using time dependent density functional theory (TDDFT) we examine the energy, angular and time-resolved photoelectron spectra (TRPES) of ethylene in a pump-probe setup. To simulate TRPES we expose ethylene to an ultraviolet (UV) femtosecond pump pulse, followed by a time delayed extreme ultraviolet (XUV) probe pulse. Studying the photoemission spectra as a function of this delay provides us direct access to the dynamic evolution of the molecule’s electronic levels. Further, by including the nuclei's motion, we provide direct chemical insight into the chemical reactivity of ethylene. These results show how angular and energy resolved TRPES could be used to directly probe electron and nucleus dynamics in molecules.

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Doi
http://dx.doi.org/doi:10.1088/0953-4075/47/12/124018
arxiv
http://arxiv.org/abs/1403.5408
Notes
Ultrafast electron and molecular dynamics special issue article

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