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Related Experiment Videos

Branching ratio deviations from statistical behavior in core photoionization.

Devis Di Tommaso1, Piero Decleva

  • 1Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy.

The Journal of Chemical Physics
|August 27, 2005
PubMed
Summary
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Accurate carbon 1s photoionization calculations reveal significant deviations from statistical branching ratios in various molecules. These findings highlight the importance of considering core branching ratios for accurate analysis and structural insights.

Area of Science:

  • Quantum Chemistry
  • Molecular Spectroscopy
  • Computational Physics

Background:

  • Accurate photoionization cross-section calculations are crucial for interpreting experimental data.
  • Understanding core-level spectroscopy provides insights into molecular electronic structure.

Purpose of the Study:

  • To perform accurate calculations of carbon 1s photoionization cross sections for a series of molecules.
  • To investigate the variation of branching ratios for inequivalent C 1s ionizations.
  • To analyze the influence of shape resonant effects on branching ratios.

Main Methods:

  • Density functional theory (DFT) calculations.
  • B-spline linear combination of atomic orbitals (B-LCAO) approach.
  • Evaluation of branching ratios from threshold to 100 eV photoelectron kinetic energy.

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Main Results:

  • Observed large deviations from statistical branching ratios at low photoelectron kinetic energies.
  • Deviations often remain significant tens of eV above the ionization threshold.
  • Strong shape resonant effects were found to largely cancel in branching ratios.

Conclusions:

  • Core branching ratios are essential for accurate peak deconvolution and quantitative analysis in spectroscopy.
  • Branching ratios offer an additional tool for obtaining molecular structural information.
  • The study analyzes the nature and variation of shape resonances in the context of sigma* valence orbital excitations.