Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models - Publication - MOST Wiedzy

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Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models

Abstract

Different computational methods are employed to evaluate elastic (rotationally summed) integral and differential cross sections for low energy (below about 10 eV) positron scattering off gas-phase C2H2 molecules. The computations are carried out at the static and static-plus-polarization levels for describing the interaction forces and the correlation–polarization contributions are found to be an essential component for the correct description of low-energy cross section behavior. The local model potentials derived from density functional theory (DFT) and from the distributed positron model (DPM) are found to produce very high-quality agreement with existing measurements. On the other hand, the less satisfactory agreement between the R-matrix (RM) results and measured data shows the effects of the slow convergence rate of configuration-interaction (CI) expansion methods with respect to the size of the CI-expansion. To contrast the positron scattering findings, results for electron–C2H2 integral and differential cross sections, calculated with both a DFT model potential and the R-matrix method, are compared and analysed around the shape resonance energy region and found to produce better internal agreement.

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Authors (10)

  • Photo of dr hab. Jan Franz

    Jan Franz dr hab.

    • University College London Present address: Department of Physics and Astronomy
  • Photo of  F.a. Gianturco

    F.a. Gianturco

    • University of Rome La Sapienza Department of Chemistry
  • Photo of  K Baluja

    K Baluja

    • University of Delhi Department of Physics and Astrophysics
  • Photo of  Jonathan Tennyson

    Jonathan Tennyson

    • University College London Department of Physics and Astronomy
  • Photo of  R Carey

    R Carey

    • Texas A&M University Department of Chemistry
  • Photo of  R Montuoro

    R Montuoro

    • Texas A&M University Department of Chemistry
  • Photo of  R Lucchese

    R Lucchese

    • Texas A&M University Department of Chemistry
  • Photo of  T Stoecklin

    T Stoecklin

    • CNRS-UMR Institut des Sciences Moléculaires
  • Photo of  P Nicholas

    P Nicholas

    • Texas Tech University Department of Physics
  • Photo of  T Gibson

    T Gibson

    • Texas Tech University Department of Physics

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Details

Category:
Articles
Type:
artykuł w czasopiśmie wyróżnionym w JCR
Published in:
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS no. 266, edition 3, pages 425 - 434,
ISSN: 0168-583X
Language:
English
Publication year:
2008
Bibliographic description:
Franz J., Gianturco F., Baluja K., Tennyson J., Carey R., Montuoro R., Lucchese R., Stoecklin T., Nicholas P., Gibson T.: Correlation–polarization effects in electron/positron scattering from acetylene: A comparison of computational models// NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. -Vol. 266, iss. 3 (2008), s.425-434
DOI:
Digital Object Identifier (open in new tab) 10.1016/j.nimb.2007.12.019
Verified by:
Gdańsk University of Technology

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