Get access

Complex configuration interaction calculations of the cross section for the dissociative electron attachment process e + F2 → Fmath image → F + F using the complex basis function method

Authors

  • Michael Honigmann,

    Corresponding author
    1. Fachbereich C—Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaußstraße 20, D-42119 Wuppertal, Germany
    • Fachbereich C—Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaußstraße 20, D-42119 Wuppertal, Germany
    Search for more papers by this author
  • Robert J. Buenker,

    1. Fachbereich C—Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaußstraße 20, D-42119 Wuppertal, Germany
    Search for more papers by this author
  • Heinz-Peter Liebermann

    1. Fachbereich C—Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaußstraße 20, D-42119 Wuppertal, Germany
    Search for more papers by this author

  • The numerical problems do not arise from the variational calculations itself, which only give a vector as result, but from the calculations of the whole wavefunction as a graph, which requires the handling of very large numbers.

Abstract

The Fmath image molecule and the corresponding dynamic processes dealing with electron scattering on the neutral F2 species have been the subject of many theoretical and experimental investigations in the past. In the context of the Born-Oppenheimer approximation, one of the best theoretical descriptions of the electronic states involves the use of complex basis functions together with configuration interaction (CI) methods. In this work, multireference CI calculations using the complex basis function method have been carried out for the autoionizing ground state of the Fmath image molecule. Potential curves and vibrational levels have been obtained for the ground and various excited states of both F2 and Fmath image, as well as the variation of the line width of the anionic ground state for the bond distance region in which it is metastable. Cross sections for the dissociative electron attachment process e + F2 → Fmath image → F + F have also been computed within the framework of the boomerang model, and good agreement with available experimental data has been found. In addition, some calculations for the process of vibrational excitation are included which also give good agreement with experiment. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012

Get access to the full text of this article

Ancillary