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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers

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Symmetry breaking and hole localization in multiple core electron ionization.

V Carravetta¹, H Ågren

¹CNR-IPCF, Institute of Chemical and Physical Processes, via G. Moruzzi 1, I-56124 Pisa, Italy. carravetta@ipcf.cnr.it

The Journal of Physical Chemistry. A

|July 18, 2013

Summary

Studying core-hole localization in N2 molecules reveals that symmetry breaking relaxation energy depends quadratically on the number of core holes. This finding is crucial for understanding hollow molecules using X-ray free electron lasers.

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Area of Science:

Quantum Chemistry
Atomic and Molecular Physics
Spectroscopy

Background:

Recent advancements in X-ray free electron lasers (XFELs) enable the study of hollow molecules with multiple core holes.
Understanding core-hole localization and symmetry breaking is essential for interpreting complex molecular ionization processes.

Purpose of the Study:

To investigate the core-hole localization and symmetry breaking phenomenon in molecules with multiple core holes.
To analyze the impact of the number of core holes on ionization potentials and relaxation energies in N2 molecules.

Main Methods:

Utilizing multiconfigurational self-consistent field (MCSCF) calculations.
Employing a molecular point group approach with broken inversion symmetry.
Investigating N2 molecules with one, two, three, and four core holes.

Main Results:

Symmetry breaking relaxation energy shows a quadratic dependence on the number of core holes.
For one or three core holes, a single configuration sufficiently describes symmetry breaking relaxation energy in an independent particle approximation.
Point group symmetry is unessential for two and four core holes in this approximation.

Conclusions:

The study provides insights into the electronic structure and relaxation dynamics of multiply core-ionized molecules.
Findings are relevant for interpreting experimental data from XFEL studies on hollow molecules.
The quadratic dependence of relaxation energy offers a predictive model for core ionization processes.