The role of multichannel effects in the photoionization of the NO2 molecule: an ab initio R- matrix study

Brambila, Danilo S; Harvey, Alex G; Mašin, Zdeněk; Gorfinkiel, Jimena D. and Smirnova, Olga (2015). The role of multichannel effects in the photoionization of the NO2 molecule: an ab initio R- matrix study. Journal of Physics B: Atomic, Molecular and Optical Physics, 48(24), article no. 245101.

DOI: https://doi.org/10.1088/0953-4075/48/24/245101

Abstract

We present the first ab initio photoionization calculations for the NO2 molecule in its equilibrium geometry using the multichannel R- matrix method and a multiconfigurational description of the system. We focus on the role of correlation in NO2 photoionization and find that it plays a key role, both at the level of partial cross sections and asymmetry parameters. For the most sophisticated model used here, we achieve excellent agreement with the experimental data of Baltzer et al (2009 Chem. Phys. 237 451–70 ) for the asymmetry parameters of angle-resolved photo-electron spectra. We also present and analyse the angle-resolved photoionization dipoles for photon energies up to 90 eV and for the two lowest-energy ionization channels. Our results should advance the analysis of experiments in the field of attosecond spectroscopy, especially high harmonic generation, where angle-resolved photorecombination dipoles become crucial for the interpretation of experiments, even for randomly oriented molecular ensembles, due to coherent addition of signals from different orientations.

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