Partial cross sections and interfering resonances in photoionization of molecular nitrogen

Markus Klinker, Carlos Marante, Luca Argenti, Jesús González-Vázquez, and Fernando Martín
Phys. Rev. A 98, 033413 – Published 18 September 2018

Abstract

We present an in-depth theoretical study of N2 photoionization in the region between the second (2Πu) and third (2Σu+) ionization thresholds. In this region, the electronic continuum includes the Hopfield series of autoionizing states, corresponding to excitations to nsσd, ndσd, and ndπg molecular orbitals. Calculations have been performed by using the xchem code, which makes use of a Gaussian and B-spline hybrid basis in the framework of a close-coupling approach. We provide total and partial photoionization cross sections for all open channels, energy positions, and widths for the five lowest resonances of each series and, when resonances are well isolated from each other, Fano and Starace parameters. We also discuss how the coupling between the two series of overlapping resonances, nsσd and ndσd, affects their energies and autoionization widths. These results show the potential of the xchem method to describe resonant photoionization in molecules.

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  • Received 6 July 2018

DOI:https://doi.org/10.1103/PhysRevA.98.033413

©2018 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Markus Klinker1,*, Carlos Marante1,†, Luca Argenti1,‡, Jesús González-Vázquez1, and Fernando Martín1,2,3,§

  • 1Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain, EU
  • 2Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, 28049 Madrid, Spain, EU
  • 3Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain, EU

  • *markus.klinker@uam.es
  • Present address: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd., Berkeley, CA 94720, USA.
  • Present address: Department of Physics and CREOL College of Optics & Photonics, University of Central Florida, Orlando, FL 32816, USA.
  • §fernando.martin@uam.es

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Issue

Vol. 98, Iss. 3 — September 2018

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