Probing the role of excited states in ionization of acetylene

Daniel Dundas, Peter Mulholland, Abigail Wardlow, Alejandro de la Calle

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)
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Ionization of acetylene by linearly-polarized, vacuum ultraviolet (VUV) laser pulses
is modelled using time-dependent density functional theory. Several laser wavelengths are considered including one that produces direct ionization to the first excited cationic state while another excites the molecules to a Rydberg series incorporating an autoionizing state. We show that for the wavelengths and intensities considered, ionization is greatest whenever the molecule is aligned along the laser polarization direction. By considering high harmonic generation we show that populating excited states can lead to a large enhancement in the harmonic yield. Lastly, angularly-resolved photoelectron spectra are calculated which show how the energy profile of the emitted electrons significantly changes in the presence of these excited states.
Original languageEnglish
Pages (from-to)19619-19630
Number of pages12
JournalPhysical Chemistry Chemical Physics (PCCP)
Issue number30
Early online date21 Apr 2017
Publication statusEarly online date - 21 Apr 2017


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