Elastic and inelastic low-energy electron collisions with pyrazine

Mašin, Zdeněk and Gorfinkiel, Jimena (2011). Elastic and inelastic low-energy electron collisions with pyrazine. The Journal of Chemical Physics, 135(14) pp. 144308–144321.

DOI: https://doi.org/10.1063/1.3650236

Abstract

We present results of ab-initio scattering calculations for electron collisions with pyrazine using the R-matrix method, carried out at various levels of approximation. We confirm the existing experimental and theoretical understanding of the three well-known Π* shape resonances. In addition, we find numerous core-excited resonances (above 4.8 eV) and identify their most likely parent states. We also present differential cross sections, showing high sensitivity to the scattering model chosen at low energies. We make recommendations regarding the selection of models for scattering calculations with this type of targets.

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About

• Item ORO ID
• 30698
• Item Type
• Journal Item
• ISSN
• 1089-7690
• Project Funding Details

• Funded Project Name	Project ID	Funding Body
  Not Set	Not Set	EPSRC (Engineering and Physical Sciences Research Council)

• Keywords
• ab initio calculations; molecule-electron collisions; organic compounds; resonant states
• Academic Unit or School
• Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
  Faculty of Science, Technology, Engineering and Mathematics (STEM)
• Research Group
• Physics
• Copyright Holders
• © 2011 American Institute of Physics
• Related URLs
• • http://link.aip.org/link/?JCP/135/14/htm...(Other)
  • http://link.aip.org/link/?JCP/135/144308(Other)
• Depositing User
• Jimena Gorfinkiel