Role of electronic correlations in photoionization of NO2 in the vicinity of the
2A1/2B2 conical intersection

Simoes Brambila, Danilo; Harvey, Alex G.; Houfek, Karel; Mašín, Zdenĕk; Smirnova, Olga

doi:10.1039/c7cp01643c

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Role of electronic correlations in photoionization of NO₂ in the vicinity of the ²A₁/²B₂ conical intersection

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Simoes Brambila, Danilo
Max-Born-Institute;
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Simoes Brambila, D., Harvey, A. G., Houfek, K., Mašín, Z., & Smirnova, O. (2017). Role of electronic correlations in photoionization of NO₂ in the vicinity of the ²A₁/²B₂ conical intersection. Physical Chemistry Chemical Physics, 19(30), 19673-19682. doi:10.1039/c7cp01643c.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-D5A7-1

Abstract

We present the first ab initio multi-channel photoionization calculations for NO₂ in the vicinity of the ²A₁/²B₂ conical intersection, for a range of nuclear geometries, using our newly developed set of tools based on the ab initio multichannel R-matrix method. Electronic correlation is included in both the neutral and the scattering states of the molecule via configuration interaction. Configuration mixing is especially important around conical intersections and avoided crossings, both pertinent for NO₂, and manifests itself via significant variations in photoelectron angular distributions. The method allows for a balanced and accurate description of the photoionization/photorecombination for a number of different ionic channels in a wide range of photoelectron energies up to 100 eV. Proper account of electron correlations is crucial for interpreting time-resolved signals in photoelectron spectroscopy and high harmonic generation (HHG) from polyatomic molecules.