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Computational study of dissociative electron attachment to π-allyl ruthenium (II) tricarbonyl bromide

  • Rachel M. Thorman
  • Ragnar BjornssonEmail author
  • Oddur IngólfssonEmail author
Regular Article
Part of the following topical collections:
  1. Topical Issue: Advances in Positron and Electron Scattering

Abstract

Motivated by the current interest in low energy electron induced fragmentation of organometallic complexes in focused electron beam induced deposition (FEBID) we have evaluated different theoretical protocols for the calculation of thermochemical threshold energies for DEA to the organometallic complex π-allyl ruthenium (II) tricarbonyl bromide. Several different computational methods including density functional theory (DFT), hybrid-DFT and coupled cluster were evaluated for their ability to predict these threshold energies and compared with the respective experimental values. Density functional theory and hybrid DFT methods were surprisingly found to have poor reliability in the modelling of several DEA reactions; however, the coupled cluster method LPNO-pCCSD/2a was found to produce much more accurate results. Using the local correlation pair natural orbital (LPNO) methodology, high level coupled cluster calculations for open-shell systems of this size are now affordable, paving the way for reliable theoretical DEA predictions of such compounds.

Graphical abstract

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Science Institute and Department of Chemistry, University of IcelandReykjavíkIceland

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