Freiburg 2024 – scientific programme
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MO: Fachverband Molekülphysik
MO 7: Poster: Spectroscopy
MO 7.13: Poster
Tuesday, March 12, 2024, 17:00–19:00, Tent C
Accurate molecular ab initio calculations in support of photodissociation experiments — •Giorgio Visentin1,2, Bo Ying2,3, Stephan Fritzsche1,2,3, and Gerhard Paulus2,3 — 1Helmholtz-Institut Jena, Fröbelstieg 3, 07743 Jena, Germany — 2GSI Helmoltzzentrum für Schwerionenforschung, 64291 Darmstadt, Germany — 3Friedrich Schiller University, Max-Wien-Platz 1, 07743, Jena, Germany
Novel experimental techniques based on pump-probe femtosecond laser pulses have paved the way to the investigation of ultrafast molecular processes, such as photodissociation. In this process, the molecule is first ionized; then, the collision with the ejected electron induces two competing mechanisms, i.e., dissociation by excitation to a dissociative electronic excited state or dissociation by ionization to a dissociative charge state. Evaluation of these mechanisms is a crucial step in the experimental understanding of the molecular photodissociation dynamics. In this framework, accurate ab initio calculations of the potential energy curves (PECs) of the molecular ions provide a valuable tool in support of the experiment. In this abstract, an accurate relativistic ab initio molecular approach is proposed to model the PECs or Ar2+ in the electronic ground and lowest-lying excited states. This approach yields results in reasonable agreement with the available literature data and supports the ion-beam experiments investigating the dissociation pathways of Ar2+ molecular ion. Furthermore, the success of the aforementioned theoretical approach prospects the investigation on the photodissociation of heavier diatomics.
Keywords: Ab initio calculations; Diatomic photodissociation; ion-beam experiments; Computational chemistry