Jump to main content
Jump to site search


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

Author affiliations

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.

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

Back to tab navigation

Publication details

The article was received on 14 Mar 2017, accepted on 04 May 2017 and first published on 17 May 2017


Article type: Paper
DOI: 10.1039/C7CP01643C
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  • Open access: Creative Commons BY license
  •   Request permissions

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

    D. S. Brambila, A. G. Harvey, K. Houfek, Z. Mašín and O. Smirnova, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01643C

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements