Perturbative and nonperturbative photoionization of H2 and H2O using the molecular R-matrix-with-time method

J. Benda, J. D. Gorfinkiel, Z. Mašín, G. S. J. Armstrong, A. C. Brown, D. D. A. Clarke, H. W. van der Hart, and J. Wragg
Phys. Rev. A 102, 052826 – Published 23 November 2020

Abstract

The ab initio R-matrix with time method has recently been extended to allow simulation of fully nonperturbative multielectron processes in molecules driven by ultrashort arbitrarily polarized strong laser fields. Here we demonstrate the accuracy and capabilities of the current implementation of the method for two targets: We study single-photon and multiphoton ionization of H2 and one-photon and strong-field ionization of H2O and compare the results to available experimental and theoretical data as well as our own time-independent R-matrix calculations. We obtain a highly accurate description of total and state-to-state single-photon ionization of H2O and, using a simplified coupled-channel model, we show that state coupling is essential to obtain qualitatively correct results and that its importance as a function of laser intensity changes. We find that electron correlation plays a more important role at low intensities (up to approximately 50 TW/cm2).

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  • Received 30 April 2020
  • Accepted 20 October 2020
  • Corrected 25 February 2021

DOI:https://doi.org/10.1103/PhysRevA.102.052826

©2020 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Corrections

25 February 2021

Correction: The previously published Figure 8 was processed improperly during production, causing some dashed lines to appear as solid lines. The figure has now been replaced.

Authors & Affiliations

J. Benda1,2,*, J. D. Gorfinkiel1, Z. Mašín2, G. S. J. Armstrong3, A. C. Brown3, D. D. A. Clarke3,†, H. W. van der Hart3, and J. Wragg3

  • 1School of Physical Sciences, The Open University, Milton Keynes MK7 6AA, United Kingdom
  • 2Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University, V Holešovičkách 2, Prague 8, 180 00, Czech Republic
  • 3Centre for Theoretical Atomic, Molecular and Optical Physics, School of Mathematics and Physics, Queen's University Belfast, University Road, Belfast BT7 1NN, Northern Ireland, United Kingdom

  • *Corresponding author: jakub.benda@seznam.cz
  • Present address: School of Physics and CRANN Institute, Trinity College Dublin, Dublin 2, Ireland.

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Issue

Vol. 102, Iss. 5 — November 2020

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