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Fragmentation of Valence and Core-Shell (Cl 2p) Excited C2Cl4 Molecule.

A C F Santos1,2, M A MacDonald2, A B Rocha3

  • 1Instituto de Física, Universidade Federal do Rio de Janeiro , 21941-972 Rio de Janeiro, RJ, Brazil.

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Summary

Photofragmentation dynamics of tetrachloroethylene were studied using photon energies up to 250 eV. Researchers observed distinct features linked to Cooper minima and fast fragmentation, offering insights into molecular orbital character and electronic states.

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Area of Science:

  • * Molecular Physics
  • * Quantum Chemistry
  • * Spectroscopy

Background:

  • * Understanding molecular fragmentation is crucial for various chemical and physical processes.
  • * Tetrachloroethylene (C2Cl4) is a significant industrial chemical with complex photofragmentation behavior.
  • * Core-level excitations, particularly at the Cl 2p edge, provide unique insights into electronic structure and dynamics.

Purpose of the Study:

  • * To investigate the photofragmentation pathways of tetrachloroethylene (C2Cl4) across a broad photon energy range (15–250 eV).
  • * To identify and characterize fragmentation channels by analyzing ionic fragments in coincidence with photoelectrons.
  • * To explore the influence of core-level excitations, specifically at the Cl 2p edge, on molecular fragmentation dynamics.

Main Methods:

  • * Photofragmentation experiments were conducted using tunable synchrotron radiation.
  • * Ionic fragments were detected in coincidence with photoelectrons, separated by mass-to-charge ratio.
  • * Ab initio calculations, including Multiconfigurational Self-Consistent Field (MCSCF) and Multireference Configuration Interaction (MRCI), were employed to determine electronic states.

Main Results:

  • * Distinct minima and maxima were observed in partial ion yields between 40–50 eV, attributed to Cooper minima associated with molecular orbitals having strong atomic 3p character.
  • * Fast fragmentation of C2Cl4 was observed, favored by the antibonding character of the LUMO, consistent with the core equivalent model for halogenated molecules.
  • * Singlet and triplet states at the Cl 2p edge, corresponding to specific electronic transitions, were calculated, enabling inference of spin-orbit splitting.

Conclusions:

  • * The study elucidates the complex photofragmentation dynamics of tetrachloroethylene, influenced by both valence and core-level electronic structures.
  • * Cooper minima play a significant role in shaping fragmentation pathways in the shallow core region.
  • * Theoretical calculations provide a basis for understanding the electronic states and spin-orbit interactions at the Cl 2p edge, crucial for interpreting experimental observations.