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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−

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Published on: July 27, 2018

O1s photoionization dynamics in oriented NO2.

Mauro Stener¹, Piero Decleva, Masakazu Yamazaki

¹Dipartimento di Scienze Chimiche, Università di Trieste, Trieste, Italy. stener@univ.trieste.it

The Journal of Chemical Physics

|May 17, 2011

Summary

This summary is machine-generated.

Density functional theory (DFT) calculations accurately describe nitrogen dioxide (NO2) O1s photoionization dynamics, including shape resonances. Comparing theoretical and experimental results validates DFT for simple molecules like NO2.

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Area of Science:

Quantum chemistry
Atomic and molecular physics
Spectroscopy

Background:

Understanding photoionization dynamics is crucial for molecular spectroscopy.
Shape resonances significantly influence photoionization processes.
Nitrogen dioxide (NO2) is a fundamental molecule with complex electronic structure.

Purpose of the Study:

To investigate the O1s photoionization dynamics of the NO2 molecule.
To elucidate the role of shape resonances in the O1s ionization continuum.
To validate density functional theory (DFT) calculations against experimental data.

Main Methods:

Extensive density functional theory (DFT) calculations.
Calculation of partial cross sections, dipole amplitudes, phase shifts, and asymmetry parameters (β).
Computation of molecular frame photoelectron angular distributions (MF-PADs).

Main Results:

DFT calculations accurately predicted O1s photoionization dynamics of NO2.
Good agreement was found between theoretical and experimental β parameters and MF-PADs.
Shape resonances were identified as key features in the O1s ionization continuum.

Conclusions:

DFT calculations provide a reliable method for describing photoionization dynamics in simple molecules like NO2.
The study confirms the importance of shape resonances in the O1s photoionization of NO2.
Theoretical consideration of interference effects in equivalent atom photoionization is discussed.