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

Abstract

Using time-dependent density functional theory 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 femtosecond pump pulse, followed by a time delayed extreme ultraviolet 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.